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qcschema/data/vdev/BasisSet.schema

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-{"title": "BasisSet", "description": "A quantum chemistry basis description.\n\n\nParameters\n----------\nschema_name : ConstrainedStrValue, Default: qcschema_basis\n    The QCSchema specification to which this model conforms. Explicitly fixed as qcschema_basis.\nschema_version : int, Default: 1\n    The version number of ``schema_name`` to which this model conforms.\nname : str\n    A standard basis name if available (e.g., 'cc-pVDZ').\ndescription : str, Optional\n    A brief description of the basis set.\ncenter_data : :class:`BasisCenter`\n    Shared basis data for all atoms/centers in the parent molecule\natom_map : List[str]\n    Mapping of all atoms/centers in the parent molecule to centers in `center_data`.\nnbf : int, Optional\n    The number of basis functions.", "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)$", "type": "string"}, "schema_version": {"title": "Schema Version", "description": "The version number of ``schema_name`` to which this model conforms.", "default": 1, "type": "integer"}, "name": {"title": "Name", "description": "A standard basis name if available (e.g., 'cc-pVDZ').", "type": "string"}, "description": {"title": "Description", "description": "A brief description of the basis set.", "type": "string"}, "center_data": {"title": "Center Data", "description": "Shared basis data for all atoms/centers in the parent molecule", "type": "object", "additionalProperties": {"$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.", "type": "integer"}}, "required": ["name", "center_data", "atom_map"], "additionalProperties": false, "$schema": "http://json-schema.org/draft-04/schema#", "definitions": {"HarmonicType": {"title": "HarmonicType", "description": "The angular momentum representation of a shell.", "enum": ["spherical", "cartesian"], "type": "string"}, "ElectronShell": {"title": "ElectronShell", "description": "Information for a single electronic shell", "type": "object", "properties": {"angular_momentum": {"title": "Angular Momentum", "description": "Angular momentum for the shell as an array of integers.", "minItems": 1, "type": "array", "items": {"type": "integer", "minimum": 0}, "uniqueItems": true}, "harmonic_type": {"$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": {"$ref": "#/definitions/ECPType"}, "angular_momentum": {"title": "Angular Momentum", "description": "Angular momentum for the potential as an array of integers.", "minItems": 1, "type": "array", "items": {"type": "integer", "minimum": 0}, "uniqueItems": true}, "r_exponents": {"title": "R Exponents", "description": "Exponents of the 'r' term.", "minItems": 1, "type": "array", "items": {"type": "integer"}}, "gaussian_exponents": {"title": "Gaussian Exponents", "description": "Exponents of the 'gaussian' term.", "minItems": 1, "type": "array", "items": {"anyOf": [{"type": "number"}, {"type": "string"}]}}, "coefficients": {"title": "Coefficients", "description": "General contraction coefficients for the potential, individual list components will be the individual segment contraction coefficients.", "minItems": 1, "type": "array", "items": {"type": "array", "items": {"anyOf": [{"type": "number"}, {"type": "string"}]}, "minItems": 1}}}, "required": ["ecp_type", "angular_momentum", "r_exponents", "gaussian_exponents", "coefficients"], "additionalProperties": false}, "BasisCenter": {"title": "BasisCenter", "description": "Data for a single atom/center in a basis set.\n\n\nParameters\n----------\nelectron_shells : :class:`ElectronShell`\n    Electronic shells for this center.\necp_electrons : int, Default: 0\n    Number of electrons replaced by ECP, MCP, or other field potentials.\necp_potentials : :class:`ECPPotential`, Optional\n    ECPs, MCPs, or other field potentials for this center.", "type": "object", "properties": {"electron_shells": {"title": "Electron Shells", "description": "Electronic shells for this center.", "minItems": 1, "type": "array", "items": {"$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": {"$ref": "#/definitions/ECPPotential"}, "uniqueItems": true}}, "required": ["electron_shells"], "additionalProperties": false}}}
+{"title": "BasisSet", "description": "A quantum chemistry basis description.\n\n\nParameters\n----------\nschema_name : ConstrainedStrValue, Default: qcschema_basis\n    The QCSchema specification to which this model conforms. Explicitly fixed as qcschema_basis.\nschema_version : int, Default: 1\n    The version number of ``schema_name`` to which this model conforms.\nname : str\n    The standard basis name if available (e.g., 'cc-pVDZ').\ndescription : str, Optional\n    Brief description of the basis set.\ncenter_data : :class:`BasisCenter`\n    Shared basis data for all atoms/centers in the parent molecule\natom_map : List[str]\n    Mapping of all atoms/centers in the parent molecule to centers in ``center_data``.\nnbf : int, Optional\n    The number of basis functions. Use for convenience or as checksum", "type": "object", "properties": {"schema_name": {"title": "Schema Name", "description": "The QCSchema specification to which this model conforms. Explicitly fixed as qcschema_basis.", "default": "qcschema_basis", "pattern": "^(qcschema_basis)$", "type": "string"}, "schema_version": {"title": "Schema Version", "description": "The version number of ``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": {"$ref": "#/definitions/HarmonicType"}, "exponents": {"title": "Exponents", "description": "Exponents for the contracted shell.", "minItems": 1, "type": "array", "items": {"anyOf": [{"type": "number"}, {"type": "string"}]}}, "coefficients": {"title": "Coefficients", "description": "General contraction coefficients for the shell; individual list components will be the individual segment contraction coefficients.", "minItems": 1, "type": "array", "items": {"type": "array", "items": {"anyOf": [{"type": "number"}, {"type": "string"}]}, "minItems": 1}}}, "required": ["angular_momentum", "harmonic_type", "exponents", "coefficients"], "additionalProperties": false}, "ECPType": {"title": "ECPType", "description": "The type of the ECP potential.", "enum": ["scalar", "spinorbit"], "type": "string"}, "ECPPotential": {"title": "ECPPotential", "description": "Information for a single ECP potential.", "type": "object", "properties": {"ecp_type": {"$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.\n\nParameters\n----------\nelectron_shells : :class:`ElectronShell`\n    Electronic shells for this center.\necp_electrons : int, Default: 0\n    Number of electrons replaced by ECP, MCP, or other field potentials.\necp_potentials : :class:`ECPPotential`, Optional\n    ECPs, MCPs, or other field potentials for this center.", "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}}}