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QCSchema

qcmanybody.models.BsseEnum

Bases: str, Enum

Available basis-set superposition error (BSSE) treatments.

qcmanybody.models.ManyBodyKeywords

Bases: ProtoModel

The many-body-specific keywords for user control.

ManyBodyKeywords

key type required description default
bsse_type False Requested BSSE treatments. First in list determines which interaction or total energy/gradient/Hessian returned. []
embedding_charges typing.List[float] False Atom-centered point charges to be used on molecule fragments whose basis sets are not included in the computation. Keys: 1-based index of fragment. Values: list of atom charges for that fragment. None
return_total_data False When True, returns the total data (energy/gradient/Hessian) of the system, otherwise returns interaction data. Default is False for energies, True for gradients and Hessians. Note that the calculation of counterpoise corrected total energies implies the calculation of the energies of monomers in the monomer basis, hence specifying return_total_data = True may carry out more computations than return_total_data = False. For gradients and Hessians, return_total_data = False is rarely useful. None
levels False Dictionary of different levels of theory for different levels of expansion. Note that the primary method_string is not used when this keyword is given. supersystem computes all higher order n-body effects up to the number of fragments; this higher-order correction uses the nocp basis, regardless of bsse_type. A method fills in for any lower unlisted nbody levels. Note that if both this and max_nbody are provided, they must be consistent. Examples: SUPERSYSTEM definition suspect* {1: 'ccsd(t)', 2: 'mp2', 'supersystem': 'scf'} * {2: 'ccsd(t)/cc-pvdz', 3: 'mp2'} * Now invalid: {1: 2, 2: 'ccsd(t)/cc-pvdz', 3: 'mp2'} None
max_nbody False Maximum number of bodies to include in the many-body treatment. Possible: max_nbody <= nfragments. Default: max_nbody = nfragments. None
supersystem_ie_only False Target the supersystem total/interaction energy (IE) data over the many-body expansion (MBE) analysis, thereby omitting intermediate-body calculations. When False (default), compute each n-body level in the MBE up through max_nbody. When True (only allowed for max_nbody = nfragments ), only compute enough for the overall interaction/total energy: max_nbody-body and 1-body. When True, properties INTERACTION {driver} THROUGH {max_nbody}-BODY will always be available; TOTAL {driver} THROUGH {max_nbody}-BODY will be available depending on return_total_data ; and {max_nbody}-BODY CONTRIBUTION TO {driver} won't be available (except for dimers). This keyword produces no savings for a two-fragment molecule. But for the interaction energy of a three-fragment molecule, for example, 2-body subsystems can be skipped with supersystem_ie_only=True. Do not use with vmfc in bsse_type as it cannot produce savings. False

qcmanybody.models.ManyBodySpecification

Bases: ProtoModel

Combining the what (ManyBodyKeywords) with the how (AtomicSpecification).

ManyBodySpecification

key type required description default
schema_name typing.Literal['qcschema_manybodyspecification'] False qcschema_manybodyspecification
keywords True The many-body-specific keywords for user control. None
protocols False Protocols regarding the manipulation of a ManyBody output data. ManyBodyProtocols(component_results=)
driver True The computation driver; i.e., energy, gradient, hessian. None
specification True ??? TODO expand to cbs, fd None

qcmanybody.models.ManyBodyInput

Bases: ProtoModel

Combining the what and how (ManyBodySpecification) with the who (Molecule).

ManyBodyInput

key type required description default
schema_name typing.Literal['qcschema_manybodyinput'] False qcschema_manybodyinput
specification True ??? None
molecule True Target molecule for many-body expansion (MBE) or interaction energy (IE) analysis. None
extras typing.Any False Additional information to bundle with the computation. Use for schema development and scratch space. {}

Note

The properties model is generated dynamically based on a constant MAX_NBODY. To not overload the docs table, this is set to 5, which covers full calculations on tetramers. To use a larger ManyBodyKeywords.max_nbody, reset this value.

import qcmanybody as qcmb
qcmb.models.MAX_NBODY = 8

qcmanybody.models.ManyBodyResultProperties module-attribute 

ManyBodyResultProperties = ProtoModelSkipDefaults

ManyBodyResultProperties

key type required description default
calcinfo_nmc False The number of model chemistries applied to n-body levels of the computation. None
calcinfo_nfr False The number of fragments in the molecule for the computation. None
calcinfo_natom False The number of atoms in the computation. None
calcinfo_nmbe False The number of real/ghost molecule patterns for the computation. None
nuclear_repulsion_energy False The nuclear repulsion energy. None
return_energy False 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. None
return_gradient False 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. None
return_hessian False 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. None
cp_corrected_total_energy_through_1_body False 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. None
cp_corrected_total_energy_through_2_body False 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. None
cp_corrected_total_energy_through_3_body False 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. None
cp_corrected_total_energy_through_4_body False 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. None
cp_corrected_total_energy False Best available total energy with cp treatment: cp_corrected_total_energy_through_{max_nbody}_body. Available when cp in bsse_type & rtd=T. None
cp_corrected_interaction_energy_through_1_body False 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. None
cp_corrected_interaction_energy_through_2_body False 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. None
cp_corrected_interaction_energy_through_3_body False 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. None
cp_corrected_interaction_energy_through_4_body False 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. None
cp_corrected_interaction_energy False Best available interaction energy with cp treatment: cp_corrected_interaction_energy_through_{max_nbody}_body. Available when cp in bsse_type. None
cp_corrected_2_body_contribution_to_energy False 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. None
cp_corrected_3_body_contribution_to_energy False 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. None
cp_corrected_4_body_contribution_to_energy False 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. None
nocp_corrected_total_energy_through_1_body False 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. None
nocp_corrected_total_energy_through_2_body False 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. None
nocp_corrected_total_energy_through_3_body False 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. None
nocp_corrected_total_energy_through_4_body False 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. None
nocp_corrected_total_energy False Best available total energy without cp treatment: nocp_corrected_total_energy_through_{max_nbody}_body. Available when nocp in bsse_type. None
nocp_corrected_interaction_energy_through_1_body False 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. None
nocp_corrected_interaction_energy_through_2_body False 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. None
nocp_corrected_interaction_energy_through_3_body False 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. None
nocp_corrected_interaction_energy_through_4_body False 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. None
nocp_corrected_interaction_energy False Best available interaction energy without cp treatment: nocp_corrected_interaction_energy_through_{max_nbody}_body. Available when nocp in bsse_type. None
nocp_corrected_2_body_contribution_to_energy False 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. None
nocp_corrected_3_body_contribution_to_energy False 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. None
nocp_corrected_4_body_contribution_to_energy False 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. None
vmfc_corrected_total_energy_through_1_body False 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. None
vmfc_corrected_total_energy_through_2_body False 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. None
vmfc_corrected_total_energy_through_3_body False 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. None
vmfc_corrected_total_energy_through_4_body False 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. None
vmfc_corrected_total_energy False Best available total energy with vmfc treatment: vmfc_corrected_total_energy_through_{max_nbody}_body. Available when vmfc in bsse_type. None
vmfc_corrected_interaction_energy_through_1_body False 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. None
vmfc_corrected_interaction_energy_through_2_body False 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. None
vmfc_corrected_interaction_energy_through_3_body False 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. None
vmfc_corrected_interaction_energy_through_4_body False 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. None
vmfc_corrected_interaction_energy False Best available interaction energy with vmfc treatment: vmfc_corrected_interaction_energy_through_{max_nbody}_body. Available when vmfc in bsse_type. None
vmfc_corrected_2_body_contribution_to_energy False 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. None
vmfc_corrected_3_body_contribution_to_energy False 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. None
vmfc_corrected_4_body_contribution_to_energy False 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. None
cp_corrected_total_gradient_through_1_body False 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. None
cp_corrected_total_gradient_through_2_body False 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. None
cp_corrected_total_gradient_through_3_body False 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. None
cp_corrected_total_gradient_through_4_body False 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. None
cp_corrected_total_gradient False 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. None
cp_corrected_interaction_gradient_through_1_body False 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. None
cp_corrected_interaction_gradient_through_2_body False 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. None
cp_corrected_interaction_gradient_through_3_body False 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. None
cp_corrected_interaction_gradient_through_4_body False 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. None
cp_corrected_interaction_gradient False 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. None
cp_corrected_2_body_contribution_to_gradient False 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. None
cp_corrected_3_body_contribution_to_gradient False 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. None
cp_corrected_4_body_contribution_to_gradient False 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. None
nocp_corrected_total_gradient_through_1_body False 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. None
nocp_corrected_total_gradient_through_2_body False 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. None
nocp_corrected_total_gradient_through_3_body False 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. None
nocp_corrected_total_gradient_through_4_body False 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. None
nocp_corrected_total_gradient False 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. None
nocp_corrected_interaction_gradient_through_1_body False 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. None
nocp_corrected_interaction_gradient_through_2_body False 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. None
nocp_corrected_interaction_gradient_through_3_body False 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. None
nocp_corrected_interaction_gradient_through_4_body False 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. None
nocp_corrected_interaction_gradient False 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. None
nocp_corrected_2_body_contribution_to_gradient False 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. None
nocp_corrected_3_body_contribution_to_gradient False 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. None
nocp_corrected_4_body_contribution_to_gradient False 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. None
vmfc_corrected_total_gradient_through_1_body False 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. None
vmfc_corrected_total_gradient_through_2_body False 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. None
vmfc_corrected_total_gradient_through_3_body False 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. None
vmfc_corrected_total_gradient_through_4_body False 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. None
vmfc_corrected_total_gradient False 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. None
vmfc_corrected_interaction_gradient_through_1_body False 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. None
vmfc_corrected_interaction_gradient_through_2_body False 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. None
vmfc_corrected_interaction_gradient_through_3_body False 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. None
vmfc_corrected_interaction_gradient_through_4_body False 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. None
vmfc_corrected_interaction_gradient False 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. None
vmfc_corrected_2_body_contribution_to_gradient False 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. None
vmfc_corrected_3_body_contribution_to_gradient False 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. None
vmfc_corrected_4_body_contribution_to_gradient False 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. None
cp_corrected_total_hessian_through_1_body False 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. None
cp_corrected_total_hessian_through_2_body False 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. None
cp_corrected_total_hessian_through_3_body False 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. None
cp_corrected_total_hessian_through_4_body False 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. None
cp_corrected_total_hessian False 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. None
cp_corrected_interaction_hessian_through_1_body False 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. None
cp_corrected_interaction_hessian_through_2_body False 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. None
cp_corrected_interaction_hessian_through_3_body False 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. None
cp_corrected_interaction_hessian_through_4_body False 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. None
cp_corrected_interaction_hessian False Best available interaction Hessian with cp treatment: cp_corrected_interaction_hessian_through_{max_nbody}_body. Available when cp in bsse_type & driver is h. None
cp_corrected_2_body_contribution_to_hessian False 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. None
cp_corrected_3_body_contribution_to_hessian False 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. None
cp_corrected_4_body_contribution_to_hessian False 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. None
nocp_corrected_total_hessian_through_1_body False 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. None
nocp_corrected_total_hessian_through_2_body False 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. None
nocp_corrected_total_hessian_through_3_body False 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. None
nocp_corrected_total_hessian_through_4_body False 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. None
nocp_corrected_total_hessian False Best available total Hessian without cp treatment: nocp_corrected_total_hessian_through_{max_nbody}_body. Available when nocp in bsse_type & driver is h. None
nocp_corrected_interaction_hessian_through_1_body False 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. None
nocp_corrected_interaction_hessian_through_2_body False 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. None
nocp_corrected_interaction_hessian_through_3_body False 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. None
nocp_corrected_interaction_hessian_through_4_body False 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. None
nocp_corrected_interaction_hessian False Best available interaction Hessian without cp treatment: nocp_corrected_interaction_hessian_through_{max_nbody}_body. Available when nocp in bsse_type & driver is h. None
nocp_corrected_2_body_contribution_to_hessian False 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. None
nocp_corrected_3_body_contribution_to_hessian False 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. None
nocp_corrected_4_body_contribution_to_hessian False 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. None
vmfc_corrected_total_hessian_through_1_body False 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. None
vmfc_corrected_total_hessian_through_2_body False 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. None
vmfc_corrected_total_hessian_through_3_body False 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. None
vmfc_corrected_total_hessian_through_4_body False 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. None
vmfc_corrected_total_hessian False Best available total Hessian with vmfc treatment: vmfc_corrected_total_hessian_through_{max_nbody}_body. Available when vmfc in bsse_type & driver is h. None
vmfc_corrected_interaction_hessian_through_1_body False 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. None
vmfc_corrected_interaction_hessian_through_2_body False 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. None
vmfc_corrected_interaction_hessian_through_3_body False 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. None
vmfc_corrected_interaction_hessian_through_4_body False 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. None
vmfc_corrected_interaction_hessian False Best available interaction Hessian with vmfc treatment: vmfc_corrected_interaction_hessian_through_{max_nbody}_body. Available when vmfc in bsse_type & driver is h. None
vmfc_corrected_2_body_contribution_to_hessian False 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. None
vmfc_corrected_3_body_contribution_to_hessian False 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. None
vmfc_corrected_4_body_contribution_to_hessian False 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. None

qcmanybody.models.ManyBodyResult

Bases: SuccessfulResultBase

ManyBodyResult

key type required description default
input_data True None
success typing.Literal[True] False Always True for a successful result True
stdout False The primary logging output of the program, whether natively standard output or a file. Presence vs. absence (or null-ness?) configurable by protocol. None
stderr False The standard error of the program execution. None
schema_name typing.Literal['qcschema_manybodyresult'] False qcschema_manybodyresult
schema_version typing.Literal[1] False The version number of schema_name to which this model conforms. 1
id False The optional ID for the object. None
extras typing.Any False Additional information to bundle with the object. Use for schema development and scratch space. {}
provenance True Provenance information. None
properties True None None
component_properties True The key results for each subsystem species computed. Keys contain modelchem, real and ghost information (e.g., '["(auto)", [2], [1, 2, 3]]'). Values are total e/g/H/property results. Array values, if present, are sized and shaped for the full supersystem. None
component_results False Detailed results {}
return_result typing.Union[float, qcelemental.models.types.Array, typing.Dict[str, typing.Any]] True The primary return specified by the :attr:~qcelemental.models.AtomicInput.driver field. Scalar if energy; array if gradient or hessian; dictionary with property keys if properties. None