BasisSet
- pydantic model qcelemental.models.BasisSet[source]
A quantum chemistry basis description.
Show JSON schema
{ "title": "BasisSet", "description": "A quantum chemistry basis description.", "type": "object", "properties": { "schema_name": { "title": "Schema Name", "description": "The QCSchema specification to which this model conforms. Explicitly fixed as qcschema_basis.", "default": "qcschema_basis", "pattern": "^(qcschema_basis)$", "type": "string" }, "schema_version": { "title": "Schema Version", "description": "The version number of :attr:`~qcelemental.models.BasisSet.schema_name` to which this model conforms.", "default": 1, "type": "integer" }, "name": { "title": "Name", "description": "The standard basis name if available (e.g., 'cc-pVDZ').", "type": "string" }, "description": { "title": "Description", "description": "Brief description of the basis set.", "type": "string" }, "center_data": { "title": "Center Data", "description": "Shared basis data for all atoms/centers in the parent molecule", "type": "object", "additionalProperties": { "$ref": "#/definitions/BasisCenter" } }, "atom_map": { "title": "Atom Map", "description": "Mapping of all atoms/centers in the parent molecule to centers in ``center_data``.", "type": "array", "items": { "type": "string" } }, "nbf": { "title": "Nbf", "description": "The number of basis functions. Use for convenience or as checksum", "type": "integer" } }, "required": [ "name", "center_data", "atom_map" ], "additionalProperties": false, "$schema": "http://json-schema.org/draft-04/schema#", "definitions": { "HarmonicType": { "title": "HarmonicType", "description": "The angular momentum representation of a shell.", "enum": [ "spherical", "cartesian" ], "type": "string" }, "ElectronShell": { "title": "ElectronShell", "description": "Information for a single electronic shell.", "type": "object", "properties": { "angular_momentum": { "title": "Angular Momentum", "description": "Angular momentum for the shell as an array of integers.", "minItems": 1, "type": "array", "items": { "type": "integer", "minimum": 0 }, "uniqueItems": true }, "harmonic_type": { "description": "The angular momentum representation of a shell.", "allOf": [ { "$ref": "#/definitions/HarmonicType" } ] }, "exponents": { "title": "Exponents", "description": "Exponents for the contracted shell.", "minItems": 1, "type": "array", "items": { "anyOf": [ { "type": "number" }, { "type": "string" } ] } }, "coefficients": { "title": "Coefficients", "description": "General contraction coefficients for the shell; individual list components will be the individual segment contraction coefficients.", "minItems": 1, "type": "array", "items": { "type": "array", "items": { "anyOf": [ { "type": "number" }, { "type": "string" } ] }, "minItems": 1 } } }, "required": [ "angular_momentum", "harmonic_type", "exponents", "coefficients" ], "additionalProperties": false }, "ECPType": { "title": "ECPType", "description": "The type of the ECP potential.", "enum": [ "scalar", "spinorbit" ], "type": "string" }, "ECPPotential": { "title": "ECPPotential", "description": "Information for a single ECP potential.", "type": "object", "properties": { "ecp_type": { "description": "The type of the ECP potential.", "allOf": [ { "$ref": "#/definitions/ECPType" } ] }, "angular_momentum": { "title": "Angular Momentum", "description": "Angular momentum for the potential as an array of integers.", "minItems": 1, "type": "array", "items": { "type": "integer", "minimum": 0 }, "uniqueItems": true }, "r_exponents": { "title": "R Exponents", "description": "Exponents of the 'r' term.", "minItems": 1, "type": "array", "items": { "type": "integer" } }, "gaussian_exponents": { "title": "Gaussian Exponents", "description": "Exponents of the 'gaussian' term.", "minItems": 1, "type": "array", "items": { "anyOf": [ { "type": "number" }, { "type": "string" } ] } }, "coefficients": { "title": "Coefficients", "description": "General contraction coefficients for the potential; individual list components will be the individual segment contraction coefficients.", "minItems": 1, "type": "array", "items": { "type": "array", "items": { "anyOf": [ { "type": "number" }, { "type": "string" } ] }, "minItems": 1 } } }, "required": [ "ecp_type", "angular_momentum", "r_exponents", "gaussian_exponents", "coefficients" ], "additionalProperties": false }, "BasisCenter": { "title": "BasisCenter", "description": "Data for a single atom/center in a basis set.", "type": "object", "properties": { "electron_shells": { "title": "Electron Shells", "description": "Electronic shells for this center.", "minItems": 1, "type": "array", "items": { "$ref": "#/definitions/ElectronShell" }, "uniqueItems": true }, "ecp_electrons": { "title": "Ecp Electrons", "description": "Number of electrons replaced by ECP, MCP, or other field potentials.", "default": 0, "type": "integer" }, "ecp_potentials": { "title": "Ecp Potentials", "description": "ECPs, MCPs, or other field potentials for this center.", "minItems": 1, "type": "array", "items": { "$ref": "#/definitions/ECPPotential" }, "uniqueItems": true } }, "required": [ "electron_shells" ], "additionalProperties": false } } }
- Fields:
- Validators:
-
field atom_map:
List[str] [Required] Mapping of all atoms/centers in the parent molecule to centers in
center_data.- Validated by:
_check_atom_map
-
field center_data:
Dict[str,BasisCenter] [Required] Shared basis data for all atoms/centers in the parent molecule
-
field nbf:
Optional[int] = None The number of basis functions. Use for convenience or as checksum
- Validated by:
_check_nbf
-
field schema_name:
ConstrainedStrValue= 'qcschema_basis' The QCSchema specification to which this model conforms. Explicitly fixed as qcschema_basis.
- Constraints:
pattern = ^(qcschema_basis)$
-
field schema_version:
int= 1 The version number of
schema_nameto which this model conforms.