ManyBodyProperties

pydantic model qcmanybody.models.v2.ManyBodyProperties

Show JSON schema

{
   "title": "ManyBodyProperties",
   "type": "object",
   "properties": {
      "schema_name": {
         "const": "qcschema_many_body_properties",
         "default": "qcschema_many_body_properties",
         "title": "Schema Name",
         "type": "string"
      },
      "calcinfo_nmc": {
         "anyOf": [
            {
               "type": "integer"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "The number of model chemistries applied to n-body levels of the computation.",
         "title": "Calcinfo Nmc"
      },
      "calcinfo_nfr": {
         "anyOf": [
            {
               "type": "integer"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "The number of fragments in the molecule for the computation.",
         "title": "Calcinfo Nfr"
      },
      "calcinfo_natom": {
         "anyOf": [
            {
               "type": "integer"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "The number of atoms in the computation.",
         "title": "Calcinfo Natom"
      },
      "calcinfo_nmbe": {
         "anyOf": [
            {
               "type": "integer"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "The number of real/ghost molecule patterns for the computation.",
         "title": "Calcinfo Nmbe"
      },
      "nuclear_repulsion_energy": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "The nuclear repulsion energy.",
         "title": "Nuclear Repulsion Energy"
      },
      "return_energy": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "The interaction energy of the requested method: IE or total (depending on return_total_data) with cp/nocp/vmfc treatment (dep. on first of bsse_type). Always available. Identical to :attr:`~qcelemental.models.ManyBodyResult.return_result` for :attr:`~qcelemental.models.AtomicInput.driver`\\ =\\ :attr:`~qcelemental.models.DriverEnum.energy` computations.",
         "title": "Return Energy",
         "units": "E_h"
      },
      "return_gradient": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "The interaction gradient of the requested method: IE or total (depending on return_total_data) with cp/nocp/vmfc treatment (dep. on first of bsse_type). Available when driver is g/h. Identical to :attr:`~qcelemental.models.ManyBodyResult.return_result` for :attr:`~qcelemental.models.AtomicInput.driver`\\ =\\ :attr:`~qcelemental.models.DriverEnum.gradient` computations.",
         "shape": [
            "nat",
            3
         ],
         "title": "Return Gradient",
         "units": "E_h/a0"
      },
      "return_hessian": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "The interaction Hessian of the requested method: IE or total (depending on return_total_data) with cp/nocp/vmfc treatment (dep. on first of bsse_type). Available when driver is h. Identical to :attr:`~qcelemental.models.ManyBodyResult.return_result` for :attr:`~qcelemental.models.AtomicInput.driver`\\ =\\ :attr:`~qcelemental.models.DriverEnum.hessian` computations.",
         "shape": [
            "natnatnat",
            "natnatnat"
         ],
         "title": "Return Hessian",
         "units": "E_h/a0^2"
      },
      "cp_corrected_total_energy_through_1_body": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "MBE sum of subsystems of 1-body or fewer (cumulative); summed are total energies w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=1.",
         "title": "Cp Corrected Total Energy Through 1 Body",
         "units": "E_h"
      },
      "cp_corrected_total_energy_through_2_body": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "MBE sum of subsystems of 2-body or fewer (cumulative); summed are total energies w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=2.",
         "title": "Cp Corrected Total Energy Through 2 Body",
         "units": "E_h"
      },
      "cp_corrected_total_energy_through_3_body": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "MBE sum of subsystems of 3-body or fewer (cumulative); summed are total energies w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=3.",
         "title": "Cp Corrected Total Energy Through 3 Body",
         "units": "E_h"
      },
      "cp_corrected_total_energy_through_4_body": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "MBE sum of subsystems of 4-body or fewer (cumulative); summed are total energies w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=4.",
         "title": "Cp Corrected Total Energy Through 4 Body",
         "units": "E_h"
      },
      "cp_corrected_total_energy": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "Best available total energy with cp treatment: cp_corrected_total_energy_through_{max_nbody}_body. Available when cp in bsse_type & rtd=T.",
         "title": "Cp Corrected Total Energy",
         "units": "E_h"
      },
      "cp_corrected_interaction_energy_through_1_body": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "1-body total data less 1-body total data for cumulative IE; inputs are total energies with cp treatment. Available when when cp in bsse_type & max_nbody>=1. The 1-body quantity is zero by definition.",
         "title": "Cp Corrected Interaction Energy Through 1 Body",
         "units": "E_h"
      },
      "cp_corrected_interaction_energy_through_2_body": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "2-body total data less 1-body total data for cumulative IE; inputs are total energies with cp treatment. Available when when cp in bsse_type & max_nbody>=2. The 1-body quantity is zero by definition.",
         "title": "Cp Corrected Interaction Energy Through 2 Body",
         "units": "E_h"
      },
      "cp_corrected_interaction_energy_through_3_body": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "3-body total data less 1-body total data for cumulative IE; inputs are total energies with cp treatment. Available when when cp in bsse_type & max_nbody>=3. The 1-body quantity is zero by definition.",
         "title": "Cp Corrected Interaction Energy Through 3 Body",
         "units": "E_h"
      },
      "cp_corrected_interaction_energy_through_4_body": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "4-body total data less 1-body total data for cumulative IE; inputs are total energies with cp treatment. Available when when cp in bsse_type & max_nbody>=4. The 1-body quantity is zero by definition.",
         "title": "Cp Corrected Interaction Energy Through 4 Body",
         "units": "E_h"
      },
      "cp_corrected_interaction_energy": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "Best available interaction energy with cp treatment: cp_corrected_interaction_energy_through_{max_nbody}_body. Available when cp in bsse_type.",
         "title": "Cp Corrected Interaction Energy",
         "units": "E_h"
      },
      "cp_corrected_2_body_contribution_to_energy": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "2-body total data less (2-1)-body data for partial IE; inputs are total energies w/ cp treat. Available when cp in bsse_type & max_nbody>=2.",
         "title": "Cp Corrected 2 Body Contribution To Energy",
         "units": "E_h"
      },
      "cp_corrected_3_body_contribution_to_energy": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "3-body total data less (3-1)-body data for partial IE; inputs are total energies w/ cp treat. Available when cp in bsse_type & max_nbody>=3.",
         "title": "Cp Corrected 3 Body Contribution To Energy",
         "units": "E_h"
      },
      "cp_corrected_4_body_contribution_to_energy": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "4-body total data less (4-1)-body data for partial IE; inputs are total energies w/ cp treat. Available when cp in bsse_type & max_nbody>=4.",
         "title": "Cp Corrected 4 Body Contribution To Energy",
         "units": "E_h"
      },
      "nocp_corrected_total_energy_through_1_body": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "MBE sum of subsystems of 1-body or fewer (cumulative); summed are total energies without cp treatment. Available when nocp in bsse_type & max_nbody>=1.",
         "title": "Nocp Corrected Total Energy Through 1 Body",
         "units": "E_h"
      },
      "nocp_corrected_total_energy_through_2_body": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "MBE sum of subsystems of 2-body or fewer (cumulative); summed are total energies without cp treatment. Available when nocp in bsse_type & max_nbody>=2.",
         "title": "Nocp Corrected Total Energy Through 2 Body",
         "units": "E_h"
      },
      "nocp_corrected_total_energy_through_3_body": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "MBE sum of subsystems of 3-body or fewer (cumulative); summed are total energies without cp treatment. Available when nocp in bsse_type & max_nbody>=3.",
         "title": "Nocp Corrected Total Energy Through 3 Body",
         "units": "E_h"
      },
      "nocp_corrected_total_energy_through_4_body": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "MBE sum of subsystems of 4-body or fewer (cumulative); summed are total energies without cp treatment. Available when nocp in bsse_type & max_nbody>=4.",
         "title": "Nocp Corrected Total Energy Through 4 Body",
         "units": "E_h"
      },
      "nocp_corrected_total_energy": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "Best available total energy without cp treatment: nocp_corrected_total_energy_through_{max_nbody}_body. Available when nocp in bsse_type.",
         "title": "Nocp Corrected Total Energy",
         "units": "E_h"
      },
      "nocp_corrected_interaction_energy_through_1_body": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "1-body total data less 1-body total data for cumulative IE; inputs are total energies without cp treatment. Available when when nocp in bsse_type & max_nbody>=1. The 1-body quantity is zero by definition.",
         "title": "Nocp Corrected Interaction Energy Through 1 Body",
         "units": "E_h"
      },
      "nocp_corrected_interaction_energy_through_2_body": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "2-body total data less 1-body total data for cumulative IE; inputs are total energies without cp treatment. Available when when nocp in bsse_type & max_nbody>=2. The 1-body quantity is zero by definition.",
         "title": "Nocp Corrected Interaction Energy Through 2 Body",
         "units": "E_h"
      },
      "nocp_corrected_interaction_energy_through_3_body": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "3-body total data less 1-body total data for cumulative IE; inputs are total energies without cp treatment. Available when when nocp in bsse_type & max_nbody>=3. The 1-body quantity is zero by definition.",
         "title": "Nocp Corrected Interaction Energy Through 3 Body",
         "units": "E_h"
      },
      "nocp_corrected_interaction_energy_through_4_body": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "4-body total data less 1-body total data for cumulative IE; inputs are total energies without cp treatment. Available when when nocp in bsse_type & max_nbody>=4. The 1-body quantity is zero by definition.",
         "title": "Nocp Corrected Interaction Energy Through 4 Body",
         "units": "E_h"
      },
      "nocp_corrected_interaction_energy": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "Best available interaction energy without cp treatment: nocp_corrected_interaction_energy_through_{max_nbody}_body. Available when nocp in bsse_type.",
         "title": "Nocp Corrected Interaction Energy",
         "units": "E_h"
      },
      "nocp_corrected_2_body_contribution_to_energy": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "2-body total data less (2-1)-body data for partial IE; inputs are total energies w/o cp treatment. Available when nocp in bsse_type & max_nbody>=2.",
         "title": "Nocp Corrected 2 Body Contribution To Energy",
         "units": "E_h"
      },
      "nocp_corrected_3_body_contribution_to_energy": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "3-body total data less (3-1)-body data for partial IE; inputs are total energies w/o cp treatment. Available when nocp in bsse_type & max_nbody>=3.",
         "title": "Nocp Corrected 3 Body Contribution To Energy",
         "units": "E_h"
      },
      "nocp_corrected_4_body_contribution_to_energy": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "4-body total data less (4-1)-body data for partial IE; inputs are total energies w/o cp treatment. Available when nocp in bsse_type & max_nbody>=4.",
         "title": "Nocp Corrected 4 Body Contribution To Energy",
         "units": "E_h"
      },
      "vmfc_corrected_total_energy_through_1_body": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "MBE sum of subsystems of 1-body or fewer (cumulative); summed are total energies with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=1.",
         "title": "Vmfc Corrected Total Energy Through 1 Body",
         "units": "E_h"
      },
      "vmfc_corrected_total_energy_through_2_body": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "MBE sum of subsystems of 2-body or fewer (cumulative); summed are total energies with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=2.",
         "title": "Vmfc Corrected Total Energy Through 2 Body",
         "units": "E_h"
      },
      "vmfc_corrected_total_energy_through_3_body": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "MBE sum of subsystems of 3-body or fewer (cumulative); summed are total energies with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=3.",
         "title": "Vmfc Corrected Total Energy Through 3 Body",
         "units": "E_h"
      },
      "vmfc_corrected_total_energy_through_4_body": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "MBE sum of subsystems of 4-body or fewer (cumulative); summed are total energies with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=4.",
         "title": "Vmfc Corrected Total Energy Through 4 Body",
         "units": "E_h"
      },
      "vmfc_corrected_total_energy": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "Best available total energy with vmfc treatment: vmfc_corrected_total_energy_through_{max_nbody}_body. Available when vmfc in bsse_type.",
         "title": "Vmfc Corrected Total Energy",
         "units": "E_h"
      },
      "vmfc_corrected_interaction_energy_through_1_body": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "1-body total data less 1-body total data for cumulative IE; inputs are total energies w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=1. The 1-body quantity is zero by definition.",
         "title": "Vmfc Corrected Interaction Energy Through 1 Body",
         "units": "E_h"
      },
      "vmfc_corrected_interaction_energy_through_2_body": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "2-body total data less 1-body total data for cumulative IE; inputs are total energies w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=2. The 1-body quantity is zero by definition.",
         "title": "Vmfc Corrected Interaction Energy Through 2 Body",
         "units": "E_h"
      },
      "vmfc_corrected_interaction_energy_through_3_body": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "3-body total data less 1-body total data for cumulative IE; inputs are total energies w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=3. The 1-body quantity is zero by definition.",
         "title": "Vmfc Corrected Interaction Energy Through 3 Body",
         "units": "E_h"
      },
      "vmfc_corrected_interaction_energy_through_4_body": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "4-body total data less 1-body total data for cumulative IE; inputs are total energies w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=4. The 1-body quantity is zero by definition.",
         "title": "Vmfc Corrected Interaction Energy Through 4 Body",
         "units": "E_h"
      },
      "vmfc_corrected_interaction_energy": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "Best available interaction energy with vmfc treatment: vmfc_corrected_interaction_energy_through_{max_nbody}_body. Available when vmfc in bsse_type.",
         "title": "Vmfc Corrected Interaction Energy",
         "units": "E_h"
      },
      "vmfc_corrected_2_body_contribution_to_energy": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "2-body total data less (2-1)-body total data for partial IE; inputs are total energies w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=2.",
         "title": "Vmfc Corrected 2 Body Contribution To Energy",
         "units": "E_h"
      },
      "vmfc_corrected_3_body_contribution_to_energy": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "3-body total data less (3-1)-body total data for partial IE; inputs are total energies w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=3.",
         "title": "Vmfc Corrected 3 Body Contribution To Energy",
         "units": "E_h"
      },
      "vmfc_corrected_4_body_contribution_to_energy": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "4-body total data less (4-1)-body total data for partial IE; inputs are total energies w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=4.",
         "title": "Vmfc Corrected 4 Body Contribution To Energy",
         "units": "E_h"
      },
      "cp_corrected_total_gradient_through_1_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "MBE sum of subsystems of 1-body or fewer (cumulative); summed are total gradients w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=1 & driver is g/h.",
         "shape": [
            "nat",
            3
         ],
         "title": "Cp Corrected Total Gradient Through 1 Body",
         "units": "E_h/a0"
      },
      "cp_corrected_total_gradient_through_2_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "MBE sum of subsystems of 2-body or fewer (cumulative); summed are total gradients w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=2 & driver is g/h.",
         "shape": [
            "nat",
            3
         ],
         "title": "Cp Corrected Total Gradient Through 2 Body",
         "units": "E_h/a0"
      },
      "cp_corrected_total_gradient_through_3_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "MBE sum of subsystems of 3-body or fewer (cumulative); summed are total gradients w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=3 & driver is g/h.",
         "shape": [
            "nat",
            3
         ],
         "title": "Cp Corrected Total Gradient Through 3 Body",
         "units": "E_h/a0"
      },
      "cp_corrected_total_gradient_through_4_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "MBE sum of subsystems of 4-body or fewer (cumulative); summed are total gradients w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=4 & driver is g/h.",
         "shape": [
            "nat",
            3
         ],
         "title": "Cp Corrected Total Gradient Through 4 Body",
         "units": "E_h/a0"
      },
      "cp_corrected_total_gradient": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "Best available total gradient with cp treatment: cp_corrected_total_gradient_through_{max_nbody}_body. Available when cp in bsse_type & rtd=T & driver is g/h.",
         "shape": [
            "nat",
            3
         ],
         "title": "Cp Corrected Total Gradient",
         "units": "E_h/a0"
      },
      "cp_corrected_interaction_gradient_through_1_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "1-body total data less 1-body total data for cumulative IE; inputs are total gradients with cp treatment. Available when when cp in bsse_type & max_nbody>=1 & driver is g/h. The 1-body quantity is zero by definition.",
         "shape": [
            "nat",
            3
         ],
         "title": "Cp Corrected Interaction Gradient Through 1 Body",
         "units": "E_h/a0"
      },
      "cp_corrected_interaction_gradient_through_2_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "2-body total data less 1-body total data for cumulative IE; inputs are total gradients with cp treatment. Available when when cp in bsse_type & max_nbody>=2 & driver is g/h. The 1-body quantity is zero by definition.",
         "shape": [
            "nat",
            3
         ],
         "title": "Cp Corrected Interaction Gradient Through 2 Body",
         "units": "E_h/a0"
      },
      "cp_corrected_interaction_gradient_through_3_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "3-body total data less 1-body total data for cumulative IE; inputs are total gradients with cp treatment. Available when when cp in bsse_type & max_nbody>=3 & driver is g/h. The 1-body quantity is zero by definition.",
         "shape": [
            "nat",
            3
         ],
         "title": "Cp Corrected Interaction Gradient Through 3 Body",
         "units": "E_h/a0"
      },
      "cp_corrected_interaction_gradient_through_4_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "4-body total data less 1-body total data for cumulative IE; inputs are total gradients with cp treatment. Available when when cp in bsse_type & max_nbody>=4 & driver is g/h. The 1-body quantity is zero by definition.",
         "shape": [
            "nat",
            3
         ],
         "title": "Cp Corrected Interaction Gradient Through 4 Body",
         "units": "E_h/a0"
      },
      "cp_corrected_interaction_gradient": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "Best available interaction gradient with cp treatment: cp_corrected_interaction_gradient_through_{max_nbody}_body. Available when cp in bsse_type & driver is g/h.",
         "shape": [
            "nat",
            3
         ],
         "title": "Cp Corrected Interaction Gradient",
         "units": "E_h/a0"
      },
      "cp_corrected_2_body_contribution_to_gradient": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "2-body total data less (2-1)-body data for partial IE; inputs are total gradients w/ cp treat. Available when cp in bsse_type & max_nbody>=2 & driver is g/h.",
         "shape": [
            "nat",
            3
         ],
         "title": "Cp Corrected 2 Body Contribution To Gradient",
         "units": "E_h/a0"
      },
      "cp_corrected_3_body_contribution_to_gradient": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "3-body total data less (3-1)-body data for partial IE; inputs are total gradients w/ cp treat. Available when cp in bsse_type & max_nbody>=3 & driver is g/h.",
         "shape": [
            "nat",
            3
         ],
         "title": "Cp Corrected 3 Body Contribution To Gradient",
         "units": "E_h/a0"
      },
      "cp_corrected_4_body_contribution_to_gradient": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "4-body total data less (4-1)-body data for partial IE; inputs are total gradients w/ cp treat. Available when cp in bsse_type & max_nbody>=4 & driver is g/h.",
         "shape": [
            "nat",
            3
         ],
         "title": "Cp Corrected 4 Body Contribution To Gradient",
         "units": "E_h/a0"
      },
      "nocp_corrected_total_gradient_through_1_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "MBE sum of subsystems of 1-body or fewer (cumulative); summed are total gradients without cp treatment. Available when nocp in bsse_type & max_nbody>=1 & driver is g/h.",
         "shape": [
            "nat",
            3
         ],
         "title": "Nocp Corrected Total Gradient Through 1 Body",
         "units": "E_h/a0"
      },
      "nocp_corrected_total_gradient_through_2_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "MBE sum of subsystems of 2-body or fewer (cumulative); summed are total gradients without cp treatment. Available when nocp in bsse_type & max_nbody>=2 & driver is g/h.",
         "shape": [
            "nat",
            3
         ],
         "title": "Nocp Corrected Total Gradient Through 2 Body",
         "units": "E_h/a0"
      },
      "nocp_corrected_total_gradient_through_3_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "MBE sum of subsystems of 3-body or fewer (cumulative); summed are total gradients without cp treatment. Available when nocp in bsse_type & max_nbody>=3 & driver is g/h.",
         "shape": [
            "nat",
            3
         ],
         "title": "Nocp Corrected Total Gradient Through 3 Body",
         "units": "E_h/a0"
      },
      "nocp_corrected_total_gradient_through_4_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "MBE sum of subsystems of 4-body or fewer (cumulative); summed are total gradients without cp treatment. Available when nocp in bsse_type & max_nbody>=4 & driver is g/h.",
         "shape": [
            "nat",
            3
         ],
         "title": "Nocp Corrected Total Gradient Through 4 Body",
         "units": "E_h/a0"
      },
      "nocp_corrected_total_gradient": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "Best available total gradient without cp treatment: nocp_corrected_total_gradient_through_{max_nbody}_body. Available when nocp in bsse_type & driver is g/h.",
         "shape": [
            "nat",
            3
         ],
         "title": "Nocp Corrected Total Gradient",
         "units": "E_h/a0"
      },
      "nocp_corrected_interaction_gradient_through_1_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "1-body total data less 1-body total data for cumulative IE; inputs are total gradients without cp treatment. Available when when nocp in bsse_type & max_nbody>=1 & driver is g/h. The 1-body quantity is zero by definition.",
         "shape": [
            "nat",
            3
         ],
         "title": "Nocp Corrected Interaction Gradient Through 1 Body",
         "units": "E_h/a0"
      },
      "nocp_corrected_interaction_gradient_through_2_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "2-body total data less 1-body total data for cumulative IE; inputs are total gradients without cp treatment. Available when when nocp in bsse_type & max_nbody>=2 & driver is g/h. The 1-body quantity is zero by definition.",
         "shape": [
            "nat",
            3
         ],
         "title": "Nocp Corrected Interaction Gradient Through 2 Body",
         "units": "E_h/a0"
      },
      "nocp_corrected_interaction_gradient_through_3_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "3-body total data less 1-body total data for cumulative IE; inputs are total gradients without cp treatment. Available when when nocp in bsse_type & max_nbody>=3 & driver is g/h. The 1-body quantity is zero by definition.",
         "shape": [
            "nat",
            3
         ],
         "title": "Nocp Corrected Interaction Gradient Through 3 Body",
         "units": "E_h/a0"
      },
      "nocp_corrected_interaction_gradient_through_4_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "4-body total data less 1-body total data for cumulative IE; inputs are total gradients without cp treatment. Available when when nocp in bsse_type & max_nbody>=4 & driver is g/h. The 1-body quantity is zero by definition.",
         "shape": [
            "nat",
            3
         ],
         "title": "Nocp Corrected Interaction Gradient Through 4 Body",
         "units": "E_h/a0"
      },
      "nocp_corrected_interaction_gradient": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "Best available interaction gradient without cp treatment: nocp_corrected_interaction_gradient_through_{max_nbody}_body. Available when nocp in bsse_type & driver is g/h.",
         "shape": [
            "nat",
            3
         ],
         "title": "Nocp Corrected Interaction Gradient",
         "units": "E_h/a0"
      },
      "nocp_corrected_2_body_contribution_to_gradient": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "2-body total data less (2-1)-body data for partial IE; inputs are total gradients w/o cp treatment. Available when nocp in bsse_type & max_nbody>=2 & driver is g/h.",
         "shape": [
            "nat",
            3
         ],
         "title": "Nocp Corrected 2 Body Contribution To Gradient",
         "units": "E_h/a0"
      },
      "nocp_corrected_3_body_contribution_to_gradient": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "3-body total data less (3-1)-body data for partial IE; inputs are total gradients w/o cp treatment. Available when nocp in bsse_type & max_nbody>=3 & driver is g/h.",
         "shape": [
            "nat",
            3
         ],
         "title": "Nocp Corrected 3 Body Contribution To Gradient",
         "units": "E_h/a0"
      },
      "nocp_corrected_4_body_contribution_to_gradient": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "4-body total data less (4-1)-body data for partial IE; inputs are total gradients w/o cp treatment. Available when nocp in bsse_type & max_nbody>=4 & driver is g/h.",
         "shape": [
            "nat",
            3
         ],
         "title": "Nocp Corrected 4 Body Contribution To Gradient",
         "units": "E_h/a0"
      },
      "vmfc_corrected_total_gradient_through_1_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "MBE sum of subsystems of 1-body or fewer (cumulative); summed are total gradients with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=1 & driver is g/h.",
         "shape": [
            "nat",
            3
         ],
         "title": "Vmfc Corrected Total Gradient Through 1 Body",
         "units": "E_h/a0"
      },
      "vmfc_corrected_total_gradient_through_2_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "MBE sum of subsystems of 2-body or fewer (cumulative); summed are total gradients with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=2 & driver is g/h.",
         "shape": [
            "nat",
            3
         ],
         "title": "Vmfc Corrected Total Gradient Through 2 Body",
         "units": "E_h/a0"
      },
      "vmfc_corrected_total_gradient_through_3_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "MBE sum of subsystems of 3-body or fewer (cumulative); summed are total gradients with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=3 & driver is g/h.",
         "shape": [
            "nat",
            3
         ],
         "title": "Vmfc Corrected Total Gradient Through 3 Body",
         "units": "E_h/a0"
      },
      "vmfc_corrected_total_gradient_through_4_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "MBE sum of subsystems of 4-body or fewer (cumulative); summed are total gradients with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=4 & driver is g/h.",
         "shape": [
            "nat",
            3
         ],
         "title": "Vmfc Corrected Total Gradient Through 4 Body",
         "units": "E_h/a0"
      },
      "vmfc_corrected_total_gradient": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "Best available total gradient with vmfc treatment: vmfc_corrected_total_gradient_through_{max_nbody}_body. Available when vmfc in bsse_type & driver is g/h.",
         "shape": [
            "nat",
            3
         ],
         "title": "Vmfc Corrected Total Gradient",
         "units": "E_h/a0"
      },
      "vmfc_corrected_interaction_gradient_through_1_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "1-body total data less 1-body total data for cumulative IE; inputs are total gradients w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=1 & driver is g/h. The 1-body quantity is zero by definition.",
         "shape": [
            "nat",
            3
         ],
         "title": "Vmfc Corrected Interaction Gradient Through 1 Body",
         "units": "E_h/a0"
      },
      "vmfc_corrected_interaction_gradient_through_2_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "2-body total data less 1-body total data for cumulative IE; inputs are total gradients w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=2 & driver is g/h. The 1-body quantity is zero by definition.",
         "shape": [
            "nat",
            3
         ],
         "title": "Vmfc Corrected Interaction Gradient Through 2 Body",
         "units": "E_h/a0"
      },
      "vmfc_corrected_interaction_gradient_through_3_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "3-body total data less 1-body total data for cumulative IE; inputs are total gradients w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=3 & driver is g/h. The 1-body quantity is zero by definition.",
         "shape": [
            "nat",
            3
         ],
         "title": "Vmfc Corrected Interaction Gradient Through 3 Body",
         "units": "E_h/a0"
      },
      "vmfc_corrected_interaction_gradient_through_4_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "4-body total data less 1-body total data for cumulative IE; inputs are total gradients w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=4 & driver is g/h. The 1-body quantity is zero by definition.",
         "shape": [
            "nat",
            3
         ],
         "title": "Vmfc Corrected Interaction Gradient Through 4 Body",
         "units": "E_h/a0"
      },
      "vmfc_corrected_interaction_gradient": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "Best available interaction gradient with vmfc treatment: vmfc_corrected_interaction_gradient_through_{max_nbody}_body. Available when vmfc in bsse_type & driver is g/h.",
         "shape": [
            "nat",
            3
         ],
         "title": "Vmfc Corrected Interaction Gradient",
         "units": "E_h/a0"
      },
      "vmfc_corrected_2_body_contribution_to_gradient": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "2-body total data less (2-1)-body total data for partial IE; inputs are total gradients w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=2 & driver is g/h.",
         "shape": [
            "nat",
            3
         ],
         "title": "Vmfc Corrected 2 Body Contribution To Gradient",
         "units": "E_h/a0"
      },
      "vmfc_corrected_3_body_contribution_to_gradient": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "3-body total data less (3-1)-body total data for partial IE; inputs are total gradients w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=3 & driver is g/h.",
         "shape": [
            "nat",
            3
         ],
         "title": "Vmfc Corrected 3 Body Contribution To Gradient",
         "units": "E_h/a0"
      },
      "vmfc_corrected_4_body_contribution_to_gradient": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "4-body total data less (4-1)-body total data for partial IE; inputs are total gradients w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=4 & driver is g/h.",
         "shape": [
            "nat",
            3
         ],
         "title": "Vmfc Corrected 4 Body Contribution To Gradient",
         "units": "E_h/a0"
      },
      "cp_corrected_total_hessian_through_1_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "MBE sum of subsystems of 1-body or fewer (cumulative); summed are total Hessians w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=1 & driver is h.",
         "shape": [
            "natnatnat",
            "natnatnat"
         ],
         "title": "Cp Corrected Total Hessian Through 1 Body",
         "units": "E_h/a0^2"
      },
      "cp_corrected_total_hessian_through_2_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "MBE sum of subsystems of 2-body or fewer (cumulative); summed are total Hessians w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=2 & driver is h.",
         "shape": [
            "natnatnat",
            "natnatnat"
         ],
         "title": "Cp Corrected Total Hessian Through 2 Body",
         "units": "E_h/a0^2"
      },
      "cp_corrected_total_hessian_through_3_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "MBE sum of subsystems of 3-body or fewer (cumulative); summed are total Hessians w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=3 & driver is h.",
         "shape": [
            "natnatnat",
            "natnatnat"
         ],
         "title": "Cp Corrected Total Hessian Through 3 Body",
         "units": "E_h/a0^2"
      },
      "cp_corrected_total_hessian_through_4_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "MBE sum of subsystems of 4-body or fewer (cumulative); summed are total Hessians w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=4 & driver is h.",
         "shape": [
            "natnatnat",
            "natnatnat"
         ],
         "title": "Cp Corrected Total Hessian Through 4 Body",
         "units": "E_h/a0^2"
      },
      "cp_corrected_total_hessian": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "Best available total Hessian with cp treatment: cp_corrected_total_hessian_through_{max_nbody}_body. Available when cp in bsse_type & rtd=T & driver is h.",
         "shape": [
            "natnatnat",
            "natnatnat"
         ],
         "title": "Cp Corrected Total Hessian",
         "units": "E_h/a0^2"
      },
      "cp_corrected_interaction_hessian_through_1_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "1-body total data less 1-body total data for cumulative IE; inputs are total Hessians with cp treatment. Available when when cp in bsse_type & max_nbody>=1 & driver is h. The 1-body quantity is zero by definition.",
         "shape": [
            "natnatnat",
            "natnatnat"
         ],
         "title": "Cp Corrected Interaction Hessian Through 1 Body",
         "units": "E_h/a0^2"
      },
      "cp_corrected_interaction_hessian_through_2_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "2-body total data less 1-body total data for cumulative IE; inputs are total Hessians with cp treatment. Available when when cp in bsse_type & max_nbody>=2 & driver is h. The 1-body quantity is zero by definition.",
         "shape": [
            "natnatnat",
            "natnatnat"
         ],
         "title": "Cp Corrected Interaction Hessian Through 2 Body",
         "units": "E_h/a0^2"
      },
      "cp_corrected_interaction_hessian_through_3_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "3-body total data less 1-body total data for cumulative IE; inputs are total Hessians with cp treatment. Available when when cp in bsse_type & max_nbody>=3 & driver is h. The 1-body quantity is zero by definition.",
         "shape": [
            "natnatnat",
            "natnatnat"
         ],
         "title": "Cp Corrected Interaction Hessian Through 3 Body",
         "units": "E_h/a0^2"
      },
      "cp_corrected_interaction_hessian_through_4_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "4-body total data less 1-body total data for cumulative IE; inputs are total Hessians with cp treatment. Available when when cp in bsse_type & max_nbody>=4 & driver is h. The 1-body quantity is zero by definition.",
         "shape": [
            "natnatnat",
            "natnatnat"
         ],
         "title": "Cp Corrected Interaction Hessian Through 4 Body",
         "units": "E_h/a0^2"
      },
      "cp_corrected_interaction_hessian": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "Best available interaction Hessian with cp treatment: cp_corrected_interaction_hessian_through_{max_nbody}_body. Available when cp in bsse_type & driver is h.",
         "shape": [
            "natnatnat",
            "natnatnat"
         ],
         "title": "Cp Corrected Interaction Hessian",
         "units": "E_h/a0^2"
      },
      "cp_corrected_2_body_contribution_to_hessian": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "2-body total data less (2-1)-body data for partial IE; inputs are total Hessians w/ cp treat. Available when cp in bsse_type & max_nbody>=2 & driver is h.",
         "shape": [
            "natnatnat",
            "natnatnat"
         ],
         "title": "Cp Corrected 2 Body Contribution To Hessian",
         "units": "E_h/a0^2"
      },
      "cp_corrected_3_body_contribution_to_hessian": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "3-body total data less (3-1)-body data for partial IE; inputs are total Hessians w/ cp treat. Available when cp in bsse_type & max_nbody>=3 & driver is h.",
         "shape": [
            "natnatnat",
            "natnatnat"
         ],
         "title": "Cp Corrected 3 Body Contribution To Hessian",
         "units": "E_h/a0^2"
      },
      "cp_corrected_4_body_contribution_to_hessian": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "4-body total data less (4-1)-body data for partial IE; inputs are total Hessians w/ cp treat. Available when cp in bsse_type & max_nbody>=4 & driver is h.",
         "shape": [
            "natnatnat",
            "natnatnat"
         ],
         "title": "Cp Corrected 4 Body Contribution To Hessian",
         "units": "E_h/a0^2"
      },
      "nocp_corrected_total_hessian_through_1_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "MBE sum of subsystems of 1-body or fewer (cumulative); summed are total Hessians without cp treatment. Available when nocp in bsse_type & max_nbody>=1 & driver is h.",
         "shape": [
            "natnatnat",
            "natnatnat"
         ],
         "title": "Nocp Corrected Total Hessian Through 1 Body",
         "units": "E_h/a0^2"
      },
      "nocp_corrected_total_hessian_through_2_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "MBE sum of subsystems of 2-body or fewer (cumulative); summed are total Hessians without cp treatment. Available when nocp in bsse_type & max_nbody>=2 & driver is h.",
         "shape": [
            "natnatnat",
            "natnatnat"
         ],
         "title": "Nocp Corrected Total Hessian Through 2 Body",
         "units": "E_h/a0^2"
      },
      "nocp_corrected_total_hessian_through_3_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "MBE sum of subsystems of 3-body or fewer (cumulative); summed are total Hessians without cp treatment. Available when nocp in bsse_type & max_nbody>=3 & driver is h.",
         "shape": [
            "natnatnat",
            "natnatnat"
         ],
         "title": "Nocp Corrected Total Hessian Through 3 Body",
         "units": "E_h/a0^2"
      },
      "nocp_corrected_total_hessian_through_4_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "MBE sum of subsystems of 4-body or fewer (cumulative); summed are total Hessians without cp treatment. Available when nocp in bsse_type & max_nbody>=4 & driver is h.",
         "shape": [
            "natnatnat",
            "natnatnat"
         ],
         "title": "Nocp Corrected Total Hessian Through 4 Body",
         "units": "E_h/a0^2"
      },
      "nocp_corrected_total_hessian": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "Best available total Hessian without cp treatment: nocp_corrected_total_hessian_through_{max_nbody}_body. Available when nocp in bsse_type & driver is h.",
         "shape": [
            "natnatnat",
            "natnatnat"
         ],
         "title": "Nocp Corrected Total Hessian",
         "units": "E_h/a0^2"
      },
      "nocp_corrected_interaction_hessian_through_1_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "1-body total data less 1-body total data for cumulative IE; inputs are total Hessians without cp treatment. Available when when nocp in bsse_type & max_nbody>=1 & driver is h. The 1-body quantity is zero by definition.",
         "shape": [
            "natnatnat",
            "natnatnat"
         ],
         "title": "Nocp Corrected Interaction Hessian Through 1 Body",
         "units": "E_h/a0^2"
      },
      "nocp_corrected_interaction_hessian_through_2_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "2-body total data less 1-body total data for cumulative IE; inputs are total Hessians without cp treatment. Available when when nocp in bsse_type & max_nbody>=2 & driver is h. The 1-body quantity is zero by definition.",
         "shape": [
            "natnatnat",
            "natnatnat"
         ],
         "title": "Nocp Corrected Interaction Hessian Through 2 Body",
         "units": "E_h/a0^2"
      },
      "nocp_corrected_interaction_hessian_through_3_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "3-body total data less 1-body total data for cumulative IE; inputs are total Hessians without cp treatment. Available when when nocp in bsse_type & max_nbody>=3 & driver is h. The 1-body quantity is zero by definition.",
         "shape": [
            "natnatnat",
            "natnatnat"
         ],
         "title": "Nocp Corrected Interaction Hessian Through 3 Body",
         "units": "E_h/a0^2"
      },
      "nocp_corrected_interaction_hessian_through_4_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "4-body total data less 1-body total data for cumulative IE; inputs are total Hessians without cp treatment. Available when when nocp in bsse_type & max_nbody>=4 & driver is h. The 1-body quantity is zero by definition.",
         "shape": [
            "natnatnat",
            "natnatnat"
         ],
         "title": "Nocp Corrected Interaction Hessian Through 4 Body",
         "units": "E_h/a0^2"
      },
      "nocp_corrected_interaction_hessian": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "Best available interaction Hessian without cp treatment: nocp_corrected_interaction_hessian_through_{max_nbody}_body. Available when nocp in bsse_type & driver is h.",
         "shape": [
            "natnatnat",
            "natnatnat"
         ],
         "title": "Nocp Corrected Interaction Hessian",
         "units": "E_h/a0^2"
      },
      "nocp_corrected_2_body_contribution_to_hessian": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "2-body total data less (2-1)-body data for partial IE; inputs are total Hessians w/o cp treatment. Available when nocp in bsse_type & max_nbody>=2 & driver is h.",
         "shape": [
            "natnatnat",
            "natnatnat"
         ],
         "title": "Nocp Corrected 2 Body Contribution To Hessian",
         "units": "E_h/a0^2"
      },
      "nocp_corrected_3_body_contribution_to_hessian": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "3-body total data less (3-1)-body data for partial IE; inputs are total Hessians w/o cp treatment. Available when nocp in bsse_type & max_nbody>=3 & driver is h.",
         "shape": [
            "natnatnat",
            "natnatnat"
         ],
         "title": "Nocp Corrected 3 Body Contribution To Hessian",
         "units": "E_h/a0^2"
      },
      "nocp_corrected_4_body_contribution_to_hessian": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "4-body total data less (4-1)-body data for partial IE; inputs are total Hessians w/o cp treatment. Available when nocp in bsse_type & max_nbody>=4 & driver is h.",
         "shape": [
            "natnatnat",
            "natnatnat"
         ],
         "title": "Nocp Corrected 4 Body Contribution To Hessian",
         "units": "E_h/a0^2"
      },
      "vmfc_corrected_total_hessian_through_1_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "MBE sum of subsystems of 1-body or fewer (cumulative); summed are total Hessians with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=1 & driver is h.",
         "shape": [
            "natnatnat",
            "natnatnat"
         ],
         "title": "Vmfc Corrected Total Hessian Through 1 Body",
         "units": "E_h/a0^2"
      },
      "vmfc_corrected_total_hessian_through_2_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "MBE sum of subsystems of 2-body or fewer (cumulative); summed are total Hessians with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=2 & driver is h.",
         "shape": [
            "natnatnat",
            "natnatnat"
         ],
         "title": "Vmfc Corrected Total Hessian Through 2 Body",
         "units": "E_h/a0^2"
      },
      "vmfc_corrected_total_hessian_through_3_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "MBE sum of subsystems of 3-body or fewer (cumulative); summed are total Hessians with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=3 & driver is h.",
         "shape": [
            "natnatnat",
            "natnatnat"
         ],
         "title": "Vmfc Corrected Total Hessian Through 3 Body",
         "units": "E_h/a0^2"
      },
      "vmfc_corrected_total_hessian_through_4_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "MBE sum of subsystems of 4-body or fewer (cumulative); summed are total Hessians with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=4 & driver is h.",
         "shape": [
            "natnatnat",
            "natnatnat"
         ],
         "title": "Vmfc Corrected Total Hessian Through 4 Body",
         "units": "E_h/a0^2"
      },
      "vmfc_corrected_total_hessian": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "Best available total Hessian with vmfc treatment: vmfc_corrected_total_hessian_through_{max_nbody}_body. Available when vmfc in bsse_type & driver is h.",
         "shape": [
            "natnatnat",
            "natnatnat"
         ],
         "title": "Vmfc Corrected Total Hessian",
         "units": "E_h/a0^2"
      },
      "vmfc_corrected_interaction_hessian_through_1_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "1-body total data less 1-body total data for cumulative IE; inputs are total Hessians w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=1 & driver is h. The 1-body quantity is zero by definition.",
         "shape": [
            "natnatnat",
            "natnatnat"
         ],
         "title": "Vmfc Corrected Interaction Hessian Through 1 Body",
         "units": "E_h/a0^2"
      },
      "vmfc_corrected_interaction_hessian_through_2_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "2-body total data less 1-body total data for cumulative IE; inputs are total Hessians w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=2 & driver is h. The 1-body quantity is zero by definition.",
         "shape": [
            "natnatnat",
            "natnatnat"
         ],
         "title": "Vmfc Corrected Interaction Hessian Through 2 Body",
         "units": "E_h/a0^2"
      },
      "vmfc_corrected_interaction_hessian_through_3_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "3-body total data less 1-body total data for cumulative IE; inputs are total Hessians w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=3 & driver is h. The 1-body quantity is zero by definition.",
         "shape": [
            "natnatnat",
            "natnatnat"
         ],
         "title": "Vmfc Corrected Interaction Hessian Through 3 Body",
         "units": "E_h/a0^2"
      },
      "vmfc_corrected_interaction_hessian_through_4_body": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "4-body total data less 1-body total data for cumulative IE; inputs are total Hessians w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=4 & driver is h. The 1-body quantity is zero by definition.",
         "shape": [
            "natnatnat",
            "natnatnat"
         ],
         "title": "Vmfc Corrected Interaction Hessian Through 4 Body",
         "units": "E_h/a0^2"
      },
      "vmfc_corrected_interaction_hessian": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "Best available interaction Hessian with vmfc treatment: vmfc_corrected_interaction_hessian_through_{max_nbody}_body. Available when vmfc in bsse_type & driver is h.",
         "shape": [
            "natnatnat",
            "natnatnat"
         ],
         "title": "Vmfc Corrected Interaction Hessian",
         "units": "E_h/a0^2"
      },
      "vmfc_corrected_2_body_contribution_to_hessian": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "2-body total data less (2-1)-body total data for partial IE; inputs are total Hessians w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=2 & driver is h.",
         "shape": [
            "natnatnat",
            "natnatnat"
         ],
         "title": "Vmfc Corrected 2 Body Contribution To Hessian",
         "units": "E_h/a0^2"
      },
      "vmfc_corrected_3_body_contribution_to_hessian": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "3-body total data less (3-1)-body total data for partial IE; inputs are total Hessians w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=3 & driver is h.",
         "shape": [
            "natnatnat",
            "natnatnat"
         ],
         "title": "Vmfc Corrected 3 Body Contribution To Hessian",
         "units": "E_h/a0^2"
      },
      "vmfc_corrected_4_body_contribution_to_hessian": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "4-body total data less (4-1)-body total data for partial IE; inputs are total Hessians w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=4 & driver is h.",
         "shape": [
            "natnatnat",
            "natnatnat"
         ],
         "title": "Vmfc Corrected 4 Body Contribution To Hessian",
         "units": "E_h/a0^2"
      }
   },
   "additionalProperties": true
}

Fields:

• calcinfo_natom (int | None)

• calcinfo_nfr (int | None)

• calcinfo_nmbe (int | None)

• calcinfo_nmc (int | None)

• cp_corrected_2_body_contribution_to_energy (float | None)

• cp_corrected_2_body_contribution_to_gradient (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• cp_corrected_2_body_contribution_to_hessian (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• cp_corrected_3_body_contribution_to_energy (float | None)

• cp_corrected_3_body_contribution_to_gradient (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• cp_corrected_3_body_contribution_to_hessian (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• cp_corrected_4_body_contribution_to_energy (float | None)

• cp_corrected_4_body_contribution_to_gradient (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• cp_corrected_4_body_contribution_to_hessian (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• cp_corrected_interaction_energy (float | None)

• cp_corrected_interaction_energy_through_1_body (float | None)

• cp_corrected_interaction_energy_through_2_body (float | None)

• cp_corrected_interaction_energy_through_3_body (float | None)

• cp_corrected_interaction_energy_through_4_body (float | None)

• cp_corrected_interaction_gradient (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• cp_corrected_interaction_gradient_through_1_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• cp_corrected_interaction_gradient_through_2_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• cp_corrected_interaction_gradient_through_3_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• cp_corrected_interaction_gradient_through_4_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• cp_corrected_interaction_hessian (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• cp_corrected_interaction_hessian_through_1_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• cp_corrected_interaction_hessian_through_2_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• cp_corrected_interaction_hessian_through_3_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• cp_corrected_interaction_hessian_through_4_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• cp_corrected_total_energy (float | None)

• cp_corrected_total_energy_through_1_body (float | None)

• cp_corrected_total_energy_through_2_body (float | None)

• cp_corrected_total_energy_through_3_body (float | None)

• cp_corrected_total_energy_through_4_body (float | None)

• cp_corrected_total_gradient (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• cp_corrected_total_gradient_through_1_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• cp_corrected_total_gradient_through_2_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• cp_corrected_total_gradient_through_3_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• cp_corrected_total_gradient_through_4_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• cp_corrected_total_hessian (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• cp_corrected_total_hessian_through_1_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• cp_corrected_total_hessian_through_2_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• cp_corrected_total_hessian_through_3_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• cp_corrected_total_hessian_through_4_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• nocp_corrected_2_body_contribution_to_energy (float | None)

• nocp_corrected_2_body_contribution_to_gradient (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• nocp_corrected_2_body_contribution_to_hessian (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• nocp_corrected_3_body_contribution_to_energy (float | None)

• nocp_corrected_3_body_contribution_to_gradient (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• nocp_corrected_3_body_contribution_to_hessian (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• nocp_corrected_4_body_contribution_to_energy (float | None)

• nocp_corrected_4_body_contribution_to_gradient (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• nocp_corrected_4_body_contribution_to_hessian (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• nocp_corrected_interaction_energy (float | None)

• nocp_corrected_interaction_energy_through_1_body (float | None)

• nocp_corrected_interaction_energy_through_2_body (float | None)

• nocp_corrected_interaction_energy_through_3_body (float | None)

• nocp_corrected_interaction_energy_through_4_body (float | None)

• nocp_corrected_interaction_gradient (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• nocp_corrected_interaction_gradient_through_1_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• nocp_corrected_interaction_gradient_through_2_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• nocp_corrected_interaction_gradient_through_3_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• nocp_corrected_interaction_gradient_through_4_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• nocp_corrected_interaction_hessian (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• nocp_corrected_interaction_hessian_through_1_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• nocp_corrected_interaction_hessian_through_2_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• nocp_corrected_interaction_hessian_through_3_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• nocp_corrected_interaction_hessian_through_4_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• nocp_corrected_total_energy (float | None)

• nocp_corrected_total_energy_through_1_body (float | None)

• nocp_corrected_total_energy_through_2_body (float | None)

• nocp_corrected_total_energy_through_3_body (float | None)

• nocp_corrected_total_energy_through_4_body (float | None)

• nocp_corrected_total_gradient (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• nocp_corrected_total_gradient_through_1_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• nocp_corrected_total_gradient_through_2_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• nocp_corrected_total_gradient_through_3_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• nocp_corrected_total_gradient_through_4_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• nocp_corrected_total_hessian (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• nocp_corrected_total_hessian_through_1_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• nocp_corrected_total_hessian_through_2_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• nocp_corrected_total_hessian_through_3_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• nocp_corrected_total_hessian_through_4_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• nuclear_repulsion_energy (float | None)

• return_energy (float | None)

• return_gradient (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• return_hessian (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• schema_name (Literal['qcschema_many_body_properties'])

• vmfc_corrected_2_body_contribution_to_energy (float | None)

• vmfc_corrected_2_body_contribution_to_gradient (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• vmfc_corrected_2_body_contribution_to_hessian (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• vmfc_corrected_3_body_contribution_to_energy (float | None)

• vmfc_corrected_3_body_contribution_to_gradient (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• vmfc_corrected_3_body_contribution_to_hessian (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• vmfc_corrected_4_body_contribution_to_energy (float | None)

• vmfc_corrected_4_body_contribution_to_gradient (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• vmfc_corrected_4_body_contribution_to_hessian (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• vmfc_corrected_interaction_energy (float | None)

• vmfc_corrected_interaction_energy_through_1_body (float | None)

• vmfc_corrected_interaction_energy_through_2_body (float | None)

• vmfc_corrected_interaction_energy_through_3_body (float | None)

• vmfc_corrected_interaction_energy_through_4_body (float | None)

• vmfc_corrected_interaction_gradient (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• vmfc_corrected_interaction_gradient_through_1_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• vmfc_corrected_interaction_gradient_through_2_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• vmfc_corrected_interaction_gradient_through_3_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• vmfc_corrected_interaction_gradient_through_4_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• vmfc_corrected_interaction_hessian (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• vmfc_corrected_interaction_hessian_through_1_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• vmfc_corrected_interaction_hessian_through_2_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• vmfc_corrected_interaction_hessian_through_3_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• vmfc_corrected_interaction_hessian_through_4_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• vmfc_corrected_total_energy (float | None)

• vmfc_corrected_total_energy_through_1_body (float | None)

• vmfc_corrected_total_energy_through_2_body (float | None)

• vmfc_corrected_total_energy_through_3_body (float | None)

• vmfc_corrected_total_energy_through_4_body (float | None)

• vmfc_corrected_total_gradient (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• vmfc_corrected_total_gradient_through_1_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• vmfc_corrected_total_gradient_through_2_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• vmfc_corrected_total_gradient_through_3_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• vmfc_corrected_total_gradient_through_4_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• vmfc_corrected_total_hessian (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• vmfc_corrected_total_hessian_through_1_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• vmfc_corrected_total_hessian_through_2_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• vmfc_corrected_total_hessian_through_3_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• vmfc_corrected_total_hessian_through_4_body (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

Validators:

field calcinfo_natom: Optional[int] = None

The number of atoms in the computation.

Validated by:

• _validate_arb_max_nbody_fieldnames

field calcinfo_nfr: Optional[int] = None

The number of fragments in the molecule for the computation.

Validated by:

• _validate_arb_max_nbody_fieldnames

field calcinfo_nmbe: Optional[int] = None

The number of real/ghost molecule patterns for the computation.

Validated by:

• _validate_arb_max_nbody_fieldnames

field calcinfo_nmc: Optional[int] = None

The number of model chemistries applied to n-body levels of the computation.

Validated by:

• _validate_arb_max_nbody_fieldnames

field cp_corrected_2_body_contribution_to_energy: Optional[float] = None

2-body total data less (2-1)-body data for partial IE; inputs are total energies w/ cp treat. Available when cp in bsse_type & max_nbody>=2.

Validated by:

• _validate_arb_max_nbody_fieldnames

field cp_corrected_2_body_contribution_to_gradient: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

2-body total data less (2-1)-body data for partial IE; inputs are total gradients w/ cp treat. Available when cp in bsse_type & max_nbody>=2 & driver is g/h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field cp_corrected_2_body_contribution_to_hessian: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

2-body total data less (2-1)-body data for partial IE; inputs are total Hessians w/ cp treat. Available when cp in bsse_type & max_nbody>=2 & driver is h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field cp_corrected_3_body_contribution_to_energy: Optional[float] = None

3-body total data less (3-1)-body data for partial IE; inputs are total energies w/ cp treat. Available when cp in bsse_type & max_nbody>=3.

Validated by:

• _validate_arb_max_nbody_fieldnames

field cp_corrected_3_body_contribution_to_gradient: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

3-body total data less (3-1)-body data for partial IE; inputs are total gradients w/ cp treat. Available when cp in bsse_type & max_nbody>=3 & driver is g/h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field cp_corrected_3_body_contribution_to_hessian: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

3-body total data less (3-1)-body data for partial IE; inputs are total Hessians w/ cp treat. Available when cp in bsse_type & max_nbody>=3 & driver is h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field cp_corrected_4_body_contribution_to_energy: Optional[float] = None

4-body total data less (4-1)-body data for partial IE; inputs are total energies w/ cp treat. Available when cp in bsse_type & max_nbody>=4.

Validated by:

• _validate_arb_max_nbody_fieldnames

field cp_corrected_4_body_contribution_to_gradient: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

4-body total data less (4-1)-body data for partial IE; inputs are total gradients w/ cp treat. Available when cp in bsse_type & max_nbody>=4 & driver is g/h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field cp_corrected_4_body_contribution_to_hessian: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

4-body total data less (4-1)-body data for partial IE; inputs are total Hessians w/ cp treat. Available when cp in bsse_type & max_nbody>=4 & driver is h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field cp_corrected_interaction_energy: Optional[float] = None

Best available interaction energy with cp treatment: cp_corrected_interaction_energy_through_{max_nbody}_body. Available when cp in bsse_type.

Validated by:

• _validate_arb_max_nbody_fieldnames

field cp_corrected_interaction_energy_through_1_body: Optional[float] = None

1-body total data less 1-body total data for cumulative IE; inputs are total energies with cp treatment. Available when when cp in bsse_type & max_nbody>=1. The 1-body quantity is zero by definition.

Validated by:

• _validate_arb_max_nbody_fieldnames

field cp_corrected_interaction_energy_through_2_body: Optional[float] = None

2-body total data less 1-body total data for cumulative IE; inputs are total energies with cp treatment. Available when when cp in bsse_type & max_nbody>=2. The 1-body quantity is zero by definition.

Validated by:

• _validate_arb_max_nbody_fieldnames

field cp_corrected_interaction_energy_through_3_body: Optional[float] = None

3-body total data less 1-body total data for cumulative IE; inputs are total energies with cp treatment. Available when when cp in bsse_type & max_nbody>=3. The 1-body quantity is zero by definition.

Validated by:

• _validate_arb_max_nbody_fieldnames

field cp_corrected_interaction_energy_through_4_body: Optional[float] = None

4-body total data less 1-body total data for cumulative IE; inputs are total energies with cp treatment. Available when when cp in bsse_type & max_nbody>=4. The 1-body quantity is zero by definition.

Validated by:

• _validate_arb_max_nbody_fieldnames

field cp_corrected_interaction_gradient: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

Best available interaction gradient with cp treatment: cp_corrected_interaction_gradient_through_{max_nbody}_body. Available when cp in bsse_type & driver is g/h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field cp_corrected_interaction_gradient_through_1_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

1-body total data less 1-body total data for cumulative IE; inputs are total gradients with cp treatment. Available when when cp in bsse_type & max_nbody>=1 & driver is g/h. The 1-body quantity is zero by definition.

Validated by:

• _validate_arb_max_nbody_fieldnames

field cp_corrected_interaction_gradient_through_2_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

2-body total data less 1-body total data for cumulative IE; inputs are total gradients with cp treatment. Available when when cp in bsse_type & max_nbody>=2 & driver is g/h. The 1-body quantity is zero by definition.

Validated by:

• _validate_arb_max_nbody_fieldnames

field cp_corrected_interaction_gradient_through_3_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

3-body total data less 1-body total data for cumulative IE; inputs are total gradients with cp treatment. Available when when cp in bsse_type & max_nbody>=3 & driver is g/h. The 1-body quantity is zero by definition.

Validated by:

• _validate_arb_max_nbody_fieldnames

field cp_corrected_interaction_gradient_through_4_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

4-body total data less 1-body total data for cumulative IE; inputs are total gradients with cp treatment. Available when when cp in bsse_type & max_nbody>=4 & driver is g/h. The 1-body quantity is zero by definition.

Validated by:

• _validate_arb_max_nbody_fieldnames

field cp_corrected_interaction_hessian: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

Best available interaction Hessian with cp treatment: cp_corrected_interaction_hessian_through_{max_nbody}_body. Available when cp in bsse_type & driver is h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field cp_corrected_interaction_hessian_through_1_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

1-body total data less 1-body total data for cumulative IE; inputs are total Hessians with cp treatment. Available when when cp in bsse_type & max_nbody>=1 & driver is h. The 1-body quantity is zero by definition.

Validated by:

• _validate_arb_max_nbody_fieldnames

field cp_corrected_interaction_hessian_through_2_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

2-body total data less 1-body total data for cumulative IE; inputs are total Hessians with cp treatment. Available when when cp in bsse_type & max_nbody>=2 & driver is h. The 1-body quantity is zero by definition.

Validated by:

• _validate_arb_max_nbody_fieldnames

field cp_corrected_interaction_hessian_through_3_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

3-body total data less 1-body total data for cumulative IE; inputs are total Hessians with cp treatment. Available when when cp in bsse_type & max_nbody>=3 & driver is h. The 1-body quantity is zero by definition.

Validated by:

• _validate_arb_max_nbody_fieldnames

field cp_corrected_interaction_hessian_through_4_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

4-body total data less 1-body total data for cumulative IE; inputs are total Hessians with cp treatment. Available when when cp in bsse_type & max_nbody>=4 & driver is h. The 1-body quantity is zero by definition.

Validated by:

• _validate_arb_max_nbody_fieldnames

field cp_corrected_total_energy: Optional[float] = None

Best available total energy with cp treatment: cp_corrected_total_energy_through_{max_nbody}_body. Available when cp in bsse_type & rtd=T.

Validated by:

• _validate_arb_max_nbody_fieldnames

field cp_corrected_total_energy_through_1_body: Optional[float] = None

MBE sum of subsystems of 1-body or fewer (cumulative); summed are total energies w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=1.

Validated by:

• _validate_arb_max_nbody_fieldnames

field cp_corrected_total_energy_through_2_body: Optional[float] = None

MBE sum of subsystems of 2-body or fewer (cumulative); summed are total energies w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=2.

Validated by:

• _validate_arb_max_nbody_fieldnames

field cp_corrected_total_energy_through_3_body: Optional[float] = None

MBE sum of subsystems of 3-body or fewer (cumulative); summed are total energies w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=3.

Validated by:

• _validate_arb_max_nbody_fieldnames

field cp_corrected_total_energy_through_4_body: Optional[float] = None

MBE sum of subsystems of 4-body or fewer (cumulative); summed are total energies w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=4.

Validated by:

• _validate_arb_max_nbody_fieldnames

field cp_corrected_total_gradient: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

Best available total gradient with cp treatment: cp_corrected_total_gradient_through_{max_nbody}_body. Available when cp in bsse_type & rtd=T & driver is g/h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field cp_corrected_total_gradient_through_1_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

MBE sum of subsystems of 1-body or fewer (cumulative); summed are total gradients w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=1 & driver is g/h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field cp_corrected_total_gradient_through_2_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

MBE sum of subsystems of 2-body or fewer (cumulative); summed are total gradients w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=2 & driver is g/h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field cp_corrected_total_gradient_through_3_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

MBE sum of subsystems of 3-body or fewer (cumulative); summed are total gradients w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=3 & driver is g/h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field cp_corrected_total_gradient_through_4_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

MBE sum of subsystems of 4-body or fewer (cumulative); summed are total gradients w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=4 & driver is g/h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field cp_corrected_total_hessian: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

Best available total Hessian with cp treatment: cp_corrected_total_hessian_through_{max_nbody}_body. Available when cp in bsse_type & rtd=T & driver is h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field cp_corrected_total_hessian_through_1_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

MBE sum of subsystems of 1-body or fewer (cumulative); summed are total Hessians w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=1 & driver is h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field cp_corrected_total_hessian_through_2_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

MBE sum of subsystems of 2-body or fewer (cumulative); summed are total Hessians w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=2 & driver is h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field cp_corrected_total_hessian_through_3_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

MBE sum of subsystems of 3-body or fewer (cumulative); summed are total Hessians w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=3 & driver is h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field cp_corrected_total_hessian_through_4_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

MBE sum of subsystems of 4-body or fewer (cumulative); summed are total Hessians w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=4 & driver is h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field nocp_corrected_2_body_contribution_to_energy: Optional[float] = None

2-body total data less (2-1)-body data for partial IE; inputs are total energies w/o cp treatment. Available when nocp in bsse_type & max_nbody>=2.

Validated by:

• _validate_arb_max_nbody_fieldnames

field nocp_corrected_2_body_contribution_to_gradient: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

2-body total data less (2-1)-body data for partial IE; inputs are total gradients w/o cp treatment. Available when nocp in bsse_type & max_nbody>=2 & driver is g/h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field nocp_corrected_2_body_contribution_to_hessian: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

2-body total data less (2-1)-body data for partial IE; inputs are total Hessians w/o cp treatment. Available when nocp in bsse_type & max_nbody>=2 & driver is h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field nocp_corrected_3_body_contribution_to_energy: Optional[float] = None

3-body total data less (3-1)-body data for partial IE; inputs are total energies w/o cp treatment. Available when nocp in bsse_type & max_nbody>=3.

Validated by:

• _validate_arb_max_nbody_fieldnames

field nocp_corrected_3_body_contribution_to_gradient: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

3-body total data less (3-1)-body data for partial IE; inputs are total gradients w/o cp treatment. Available when nocp in bsse_type & max_nbody>=3 & driver is g/h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field nocp_corrected_3_body_contribution_to_hessian: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

3-body total data less (3-1)-body data for partial IE; inputs are total Hessians w/o cp treatment. Available when nocp in bsse_type & max_nbody>=3 & driver is h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field nocp_corrected_4_body_contribution_to_energy: Optional[float] = None

4-body total data less (4-1)-body data for partial IE; inputs are total energies w/o cp treatment. Available when nocp in bsse_type & max_nbody>=4.

Validated by:

• _validate_arb_max_nbody_fieldnames

field nocp_corrected_4_body_contribution_to_gradient: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

4-body total data less (4-1)-body data for partial IE; inputs are total gradients w/o cp treatment. Available when nocp in bsse_type & max_nbody>=4 & driver is g/h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field nocp_corrected_4_body_contribution_to_hessian: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

4-body total data less (4-1)-body data for partial IE; inputs are total Hessians w/o cp treatment. Available when nocp in bsse_type & max_nbody>=4 & driver is h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field nocp_corrected_interaction_energy: Optional[float] = None

Best available interaction energy without cp treatment: nocp_corrected_interaction_energy_through_{max_nbody}_body. Available when nocp in bsse_type.

Validated by:

• _validate_arb_max_nbody_fieldnames

field nocp_corrected_interaction_energy_through_1_body: Optional[float] = None

1-body total data less 1-body total data for cumulative IE; inputs are total energies without cp treatment. Available when when nocp in bsse_type & max_nbody>=1. The 1-body quantity is zero by definition.

Validated by:

• _validate_arb_max_nbody_fieldnames

field nocp_corrected_interaction_energy_through_2_body: Optional[float] = None

2-body total data less 1-body total data for cumulative IE; inputs are total energies without cp treatment. Available when when nocp in bsse_type & max_nbody>=2. The 1-body quantity is zero by definition.

Validated by:

• _validate_arb_max_nbody_fieldnames

field nocp_corrected_interaction_energy_through_3_body: Optional[float] = None

3-body total data less 1-body total data for cumulative IE; inputs are total energies without cp treatment. Available when when nocp in bsse_type & max_nbody>=3. The 1-body quantity is zero by definition.

Validated by:

• _validate_arb_max_nbody_fieldnames

field nocp_corrected_interaction_energy_through_4_body: Optional[float] = None

4-body total data less 1-body total data for cumulative IE; inputs are total energies without cp treatment. Available when when nocp in bsse_type & max_nbody>=4. The 1-body quantity is zero by definition.

Validated by:

• _validate_arb_max_nbody_fieldnames

field nocp_corrected_interaction_gradient: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

Best available interaction gradient without cp treatment: nocp_corrected_interaction_gradient_through_{max_nbody}_body. Available when nocp in bsse_type & driver is g/h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field nocp_corrected_interaction_gradient_through_1_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

1-body total data less 1-body total data for cumulative IE; inputs are total gradients without cp treatment. Available when when nocp in bsse_type & max_nbody>=1 & driver is g/h. The 1-body quantity is zero by definition.

Validated by:

• _validate_arb_max_nbody_fieldnames

field nocp_corrected_interaction_gradient_through_2_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

2-body total data less 1-body total data for cumulative IE; inputs are total gradients without cp treatment. Available when when nocp in bsse_type & max_nbody>=2 & driver is g/h. The 1-body quantity is zero by definition.

Validated by:

• _validate_arb_max_nbody_fieldnames

field nocp_corrected_interaction_gradient_through_3_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

3-body total data less 1-body total data for cumulative IE; inputs are total gradients without cp treatment. Available when when nocp in bsse_type & max_nbody>=3 & driver is g/h. The 1-body quantity is zero by definition.

Validated by:

• _validate_arb_max_nbody_fieldnames

field nocp_corrected_interaction_gradient_through_4_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

4-body total data less 1-body total data for cumulative IE; inputs are total gradients without cp treatment. Available when when nocp in bsse_type & max_nbody>=4 & driver is g/h. The 1-body quantity is zero by definition.

Validated by:

• _validate_arb_max_nbody_fieldnames

field nocp_corrected_interaction_hessian: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

Best available interaction Hessian without cp treatment: nocp_corrected_interaction_hessian_through_{max_nbody}_body. Available when nocp in bsse_type & driver is h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field nocp_corrected_interaction_hessian_through_1_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

1-body total data less 1-body total data for cumulative IE; inputs are total Hessians without cp treatment. Available when when nocp in bsse_type & max_nbody>=1 & driver is h. The 1-body quantity is zero by definition.

Validated by:

• _validate_arb_max_nbody_fieldnames

field nocp_corrected_interaction_hessian_through_2_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

2-body total data less 1-body total data for cumulative IE; inputs are total Hessians without cp treatment. Available when when nocp in bsse_type & max_nbody>=2 & driver is h. The 1-body quantity is zero by definition.

Validated by:

• _validate_arb_max_nbody_fieldnames

field nocp_corrected_interaction_hessian_through_3_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

3-body total data less 1-body total data for cumulative IE; inputs are total Hessians without cp treatment. Available when when nocp in bsse_type & max_nbody>=3 & driver is h. The 1-body quantity is zero by definition.

Validated by:

• _validate_arb_max_nbody_fieldnames

field nocp_corrected_interaction_hessian_through_4_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

4-body total data less 1-body total data for cumulative IE; inputs are total Hessians without cp treatment. Available when when nocp in bsse_type & max_nbody>=4 & driver is h. The 1-body quantity is zero by definition.

Validated by:

• _validate_arb_max_nbody_fieldnames

field nocp_corrected_total_energy: Optional[float] = None

Best available total energy without cp treatment: nocp_corrected_total_energy_through_{max_nbody}_body. Available when nocp in bsse_type.

Validated by:

• _validate_arb_max_nbody_fieldnames

field nocp_corrected_total_energy_through_1_body: Optional[float] = None

MBE sum of subsystems of 1-body or fewer (cumulative); summed are total energies without cp treatment. Available when nocp in bsse_type & max_nbody>=1.

Validated by:

• _validate_arb_max_nbody_fieldnames

field nocp_corrected_total_energy_through_2_body: Optional[float] = None

MBE sum of subsystems of 2-body or fewer (cumulative); summed are total energies without cp treatment. Available when nocp in bsse_type & max_nbody>=2.

Validated by:

• _validate_arb_max_nbody_fieldnames

field nocp_corrected_total_energy_through_3_body: Optional[float] = None

MBE sum of subsystems of 3-body or fewer (cumulative); summed are total energies without cp treatment. Available when nocp in bsse_type & max_nbody>=3.

Validated by:

• _validate_arb_max_nbody_fieldnames

field nocp_corrected_total_energy_through_4_body: Optional[float] = None

MBE sum of subsystems of 4-body or fewer (cumulative); summed are total energies without cp treatment. Available when nocp in bsse_type & max_nbody>=4.

Validated by:

• _validate_arb_max_nbody_fieldnames

field nocp_corrected_total_gradient: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

Best available total gradient without cp treatment: nocp_corrected_total_gradient_through_{max_nbody}_body. Available when nocp in bsse_type & driver is g/h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field nocp_corrected_total_gradient_through_1_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

MBE sum of subsystems of 1-body or fewer (cumulative); summed are total gradients without cp treatment. Available when nocp in bsse_type & max_nbody>=1 & driver is g/h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field nocp_corrected_total_gradient_through_2_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

MBE sum of subsystems of 2-body or fewer (cumulative); summed are total gradients without cp treatment. Available when nocp in bsse_type & max_nbody>=2 & driver is g/h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field nocp_corrected_total_gradient_through_3_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

MBE sum of subsystems of 3-body or fewer (cumulative); summed are total gradients without cp treatment. Available when nocp in bsse_type & max_nbody>=3 & driver is g/h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field nocp_corrected_total_gradient_through_4_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

MBE sum of subsystems of 4-body or fewer (cumulative); summed are total gradients without cp treatment. Available when nocp in bsse_type & max_nbody>=4 & driver is g/h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field nocp_corrected_total_hessian: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

Best available total Hessian without cp treatment: nocp_corrected_total_hessian_through_{max_nbody}_body. Available when nocp in bsse_type & driver is h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field nocp_corrected_total_hessian_through_1_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

MBE sum of subsystems of 1-body or fewer (cumulative); summed are total Hessians without cp treatment. Available when nocp in bsse_type & max_nbody>=1 & driver is h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field nocp_corrected_total_hessian_through_2_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

MBE sum of subsystems of 2-body or fewer (cumulative); summed are total Hessians without cp treatment. Available when nocp in bsse_type & max_nbody>=2 & driver is h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field nocp_corrected_total_hessian_through_3_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

MBE sum of subsystems of 3-body or fewer (cumulative); summed are total Hessians without cp treatment. Available when nocp in bsse_type & max_nbody>=3 & driver is h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field nocp_corrected_total_hessian_through_4_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

MBE sum of subsystems of 4-body or fewer (cumulative); summed are total Hessians without cp treatment. Available when nocp in bsse_type & max_nbody>=4 & driver is h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field nuclear_repulsion_energy: Optional[float] = None

The nuclear repulsion energy.

Validated by:

• _validate_arb_max_nbody_fieldnames

field return_energy: Optional[float] = None

The interaction energy of the requested method: IE or total (depending on return_total_data) with cp/nocp/vmfc treatment (dep. on first of bsse_type). Always available. Identical to return_result for driver=energy computations.

Validated by:

• _validate_arb_max_nbody_fieldnames

field return_gradient: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

The interaction gradient of the requested method: IE or total (depending on return_total_data) with cp/nocp/vmfc treatment (dep. on first of bsse_type). Available when driver is g/h. Identical to return_result for driver=gradient computations.

Validated by:

• _validate_arb_max_nbody_fieldnames

field return_hessian: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

The interaction Hessian of the requested method: IE or total (depending on return_total_data) with cp/nocp/vmfc treatment (dep. on first of bsse_type). Available when driver is h. Identical to return_result for driver=hessian computations.

Validated by:

• _validate_arb_max_nbody_fieldnames

field schema_name: Literal['qcschema_many_body_properties'] = 'qcschema_many_body_properties'

Validated by:

• _validate_arb_max_nbody_fieldnames

field vmfc_corrected_2_body_contribution_to_energy: Optional[float] = None

2-body total data less (2-1)-body total data for partial IE; inputs are total energies w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=2.

Validated by:

• _validate_arb_max_nbody_fieldnames

field vmfc_corrected_2_body_contribution_to_gradient: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

2-body total data less (2-1)-body total data for partial IE; inputs are total gradients w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=2 & driver is g/h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field vmfc_corrected_2_body_contribution_to_hessian: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

2-body total data less (2-1)-body total data for partial IE; inputs are total Hessians w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=2 & driver is h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field vmfc_corrected_3_body_contribution_to_energy: Optional[float] = None

3-body total data less (3-1)-body total data for partial IE; inputs are total energies w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=3.

Validated by:

• _validate_arb_max_nbody_fieldnames

field vmfc_corrected_3_body_contribution_to_gradient: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

3-body total data less (3-1)-body total data for partial IE; inputs are total gradients w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=3 & driver is g/h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field vmfc_corrected_3_body_contribution_to_hessian: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

3-body total data less (3-1)-body total data for partial IE; inputs are total Hessians w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=3 & driver is h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field vmfc_corrected_4_body_contribution_to_energy: Optional[float] = None

4-body total data less (4-1)-body total data for partial IE; inputs are total energies w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=4.

Validated by:

• _validate_arb_max_nbody_fieldnames

field vmfc_corrected_4_body_contribution_to_gradient: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

4-body total data less (4-1)-body total data for partial IE; inputs are total gradients w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=4 & driver is g/h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field vmfc_corrected_4_body_contribution_to_hessian: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

4-body total data less (4-1)-body total data for partial IE; inputs are total Hessians w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=4 & driver is h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field vmfc_corrected_interaction_energy: Optional[float] = None

Best available interaction energy with vmfc treatment: vmfc_corrected_interaction_energy_through_{max_nbody}_body. Available when vmfc in bsse_type.

Validated by:

• _validate_arb_max_nbody_fieldnames

field vmfc_corrected_interaction_energy_through_1_body: Optional[float] = None

1-body total data less 1-body total data for cumulative IE; inputs are total energies w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=1. The 1-body quantity is zero by definition.

Validated by:

• _validate_arb_max_nbody_fieldnames

field vmfc_corrected_interaction_energy_through_2_body: Optional[float] = None

2-body total data less 1-body total data for cumulative IE; inputs are total energies w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=2. The 1-body quantity is zero by definition.

Validated by:

• _validate_arb_max_nbody_fieldnames

field vmfc_corrected_interaction_energy_through_3_body: Optional[float] = None

3-body total data less 1-body total data for cumulative IE; inputs are total energies w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=3. The 1-body quantity is zero by definition.

Validated by:

• _validate_arb_max_nbody_fieldnames

field vmfc_corrected_interaction_energy_through_4_body: Optional[float] = None

4-body total data less 1-body total data for cumulative IE; inputs are total energies w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=4. The 1-body quantity is zero by definition.

Validated by:

• _validate_arb_max_nbody_fieldnames

field vmfc_corrected_interaction_gradient: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

Best available interaction gradient with vmfc treatment: vmfc_corrected_interaction_gradient_through_{max_nbody}_body. Available when vmfc in bsse_type & driver is g/h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field vmfc_corrected_interaction_gradient_through_1_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

1-body total data less 1-body total data for cumulative IE; inputs are total gradients w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=1 & driver is g/h. The 1-body quantity is zero by definition.

Validated by:

• _validate_arb_max_nbody_fieldnames

field vmfc_corrected_interaction_gradient_through_2_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

2-body total data less 1-body total data for cumulative IE; inputs are total gradients w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=2 & driver is g/h. The 1-body quantity is zero by definition.

Validated by:

• _validate_arb_max_nbody_fieldnames

field vmfc_corrected_interaction_gradient_through_3_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

3-body total data less 1-body total data for cumulative IE; inputs are total gradients w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=3 & driver is g/h. The 1-body quantity is zero by definition.

Validated by:

• _validate_arb_max_nbody_fieldnames

field vmfc_corrected_interaction_gradient_through_4_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

4-body total data less 1-body total data for cumulative IE; inputs are total gradients w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=4 & driver is g/h. The 1-body quantity is zero by definition.

Validated by:

• _validate_arb_max_nbody_fieldnames

field vmfc_corrected_interaction_hessian: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

Best available interaction Hessian with vmfc treatment: vmfc_corrected_interaction_hessian_through_{max_nbody}_body. Available when vmfc in bsse_type & driver is h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field vmfc_corrected_interaction_hessian_through_1_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

1-body total data less 1-body total data for cumulative IE; inputs are total Hessians w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=1 & driver is h. The 1-body quantity is zero by definition.

Validated by:

• _validate_arb_max_nbody_fieldnames

field vmfc_corrected_interaction_hessian_through_2_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

2-body total data less 1-body total data for cumulative IE; inputs are total Hessians w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=2 & driver is h. The 1-body quantity is zero by definition.

Validated by:

• _validate_arb_max_nbody_fieldnames

field vmfc_corrected_interaction_hessian_through_3_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

3-body total data less 1-body total data for cumulative IE; inputs are total Hessians w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=3 & driver is h. The 1-body quantity is zero by definition.

Validated by:

• _validate_arb_max_nbody_fieldnames

field vmfc_corrected_interaction_hessian_through_4_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

4-body total data less 1-body total data for cumulative IE; inputs are total Hessians w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=4 & driver is h. The 1-body quantity is zero by definition.

Validated by:

• _validate_arb_max_nbody_fieldnames

field vmfc_corrected_total_energy: Optional[float] = None

Best available total energy with vmfc treatment: vmfc_corrected_total_energy_through_{max_nbody}_body. Available when vmfc in bsse_type.

Validated by:

• _validate_arb_max_nbody_fieldnames

field vmfc_corrected_total_energy_through_1_body: Optional[float] = None

MBE sum of subsystems of 1-body or fewer (cumulative); summed are total energies with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=1.

Validated by:

• _validate_arb_max_nbody_fieldnames

field vmfc_corrected_total_energy_through_2_body: Optional[float] = None

MBE sum of subsystems of 2-body or fewer (cumulative); summed are total energies with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=2.

Validated by:

• _validate_arb_max_nbody_fieldnames

field vmfc_corrected_total_energy_through_3_body: Optional[float] = None

MBE sum of subsystems of 3-body or fewer (cumulative); summed are total energies with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=3.

Validated by:

• _validate_arb_max_nbody_fieldnames

field vmfc_corrected_total_energy_through_4_body: Optional[float] = None

MBE sum of subsystems of 4-body or fewer (cumulative); summed are total energies with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=4.

Validated by:

• _validate_arb_max_nbody_fieldnames

field vmfc_corrected_total_gradient: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

Best available total gradient with vmfc treatment: vmfc_corrected_total_gradient_through_{max_nbody}_body. Available when vmfc in bsse_type & driver is g/h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field vmfc_corrected_total_gradient_through_1_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

MBE sum of subsystems of 1-body or fewer (cumulative); summed are total gradients with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=1 & driver is g/h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field vmfc_corrected_total_gradient_through_2_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

MBE sum of subsystems of 2-body or fewer (cumulative); summed are total gradients with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=2 & driver is g/h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field vmfc_corrected_total_gradient_through_3_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

MBE sum of subsystems of 3-body or fewer (cumulative); summed are total gradients with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=3 & driver is g/h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field vmfc_corrected_total_gradient_through_4_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

MBE sum of subsystems of 4-body or fewer (cumulative); summed are total gradients with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=4 & driver is g/h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field vmfc_corrected_total_hessian: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

Best available total Hessian with vmfc treatment: vmfc_corrected_total_hessian_through_{max_nbody}_body. Available when vmfc in bsse_type & driver is h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field vmfc_corrected_total_hessian_through_1_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

MBE sum of subsystems of 1-body or fewer (cumulative); summed are total Hessians with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=1 & driver is h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field vmfc_corrected_total_hessian_through_2_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

MBE sum of subsystems of 2-body or fewer (cumulative); summed are total Hessians with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=2 & driver is h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field vmfc_corrected_total_hessian_through_3_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

MBE sum of subsystems of 3-body or fewer (cumulative); summed are total Hessians with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=3 & driver is h.

Validated by:

• _validate_arb_max_nbody_fieldnames

field vmfc_corrected_total_hessian_through_4_body: Optional[Annotated[ndarray[tuple[int, ...], dtype[float]]]] = None

MBE sum of subsystems of 4-body or fewer (cumulative); summed are total Hessians with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=4 & driver is h.

Validated by:

• _validate_arb_max_nbody_fieldnames

classmethod to_qcvariables() → Dict[str, str]

Form translation map between many-body results QCSchema and Psi4/QCDB terminologies.

Parameters:

reverse (bool) – Keys are QCVariable names (reverse=True) rather than QCSchema names (default; reverse=False).

Returns:

Map from ManyBodyProperties field names to QCVariable names, or reverse.

Return type:

dict

classmethod validator1(values)