qrunch.chemistry.molecule.basis_sets

Module with basis sets supported in the chemistry module.

Module Attributes

PopularBasisSetName

The available basis set names.

Functions

is_element_basis_combination_supported(...)	Check if a given PySCF basis set supports a specific element.
resolve_basis(value)	Resolve user basis name to internal Enum with PySCF-like normalization.

Classes

BasisSet

All supported basis sets.

class BasisSet

Bases: Enum

All supported basis sets.

ADZP = 'adzp'

AHLRICHS = 'ahlrichs'

AHLRICHSCFIT = 'ahlrichs-cfit'

ANO = 'ano'

AQZP = 'aqzp'

ATZP = 'atzp'

AUGCCPV5Z = 'aug-cc-pv5z'

AUGCCPV5ZDK = 'aug-cc-pv5z-dk'

AUGCCPV5ZJKFIT = 'aug-cc-pv5z-jkfit'

AUGCCPV5ZOPTRI = 'aug-cc-pv5z-optri'

AUGCCPV5ZRI = 'aug-cc-pv5z-ri'

AUGCCPVDZ = 'aug-cc-pvdz'

AUGCCPVDZDK = 'aug-cc-pvdz-dk'

AUGCCPVDZJKFIT = 'aug-cc-pvdz-jkfit'

AUGCCPVDZOPTRI = 'aug-cc-pvdz-optri'

AUGCCPVDZPJKFIT = 'aug-cc-pvdzp-jkfit'

AUGCCPVDZPRI = 'aug-cc-pvdzp-ri'

AUGCCPVDZRI = 'aug-cc-pvdz-ri'

AUGCCPVQZ = 'aug-cc-pvqz'

AUGCCPVQZDK = 'aug-cc-pvqz-dk'

AUGCCPVQZJKFIT = 'aug-cc-pvqz-jkfit'

AUGCCPVQZOPTRI = 'aug-cc-pvqz-optri'

AUGCCPVQZRI = 'aug-cc-pvqz-ri'

AUGCCPVTZ = 'aug-cc-pvtz'

AUGCCPVTZDK = 'aug-cc-pvtz-dk'

AUGCCPVTZJKFIT = 'aug-cc-pvtz-jkfit'

AUGCCPVTZOPTRI = 'aug-cc-pvtz-optri'

AUGCCPVTZRI = 'aug-cc-pvtz-ri'

AUGPC0 = 'aug-pc-0'

AUGPC1 = 'aug-pc-1'

AUGPC2 = 'aug-pc-2'

AUGPC3 = 'aug-pc-3'

AUGPC4 = 'aug-pc-4'

AUGPCSEG0 = 'aug-pc-seg-0'

AUGPCSEG1 = 'aug-pc-seg-1'

AUGPCSEG2 = 'aug-pc-seg-2'

AUGPCSEG3 = 'aug-pc-seg-3'

AUGPCSEG4 = 'aug-pc-seg-4'

BFDV5Z = 'bfd-v5z'

BFDVDZ = 'bfd-vdz'

BFDVQZ = 'bfd-vqz'

BFDVTZ = 'bfd-vtz'

CCPV5Z = 'cc-pv5z'

CCPV5ZDK = 'cc-pv5z-dk'

CCPV5ZJKFIT = 'cc-pv5z-jkfit'

CCPV5ZPP = 'cc-pv5z-pp'

CCPV5ZRI = 'cc-pv5zri'

CCPVDZ = 'cc-pvdz'

CCPVDZDK = 'cc-pvdz-dk'

CCPVDZFIT = 'ccpvdz-fit'

CCPVDZJKFIT = 'cc-pvdz-jkfit'

CCPVDZPP = 'cc-pvdz-pp'

CCPVDZRI = 'cc-pvdz-ri'

CCPVQZ = 'cc-pvqz'

CCPVQZDK = 'cc-pvqz-dk'

CCPVQZJKFIT = 'cc-pvqz-jkfit'

CCPVQZPP = 'cc-pvqz-pp'

CCPVQZRI = 'cc-pvqz-ri'

CCPVTZ = 'cc-pvtz'

CCPVTZDK = 'cc-pvtz-dk'

CCPVTZFIT = 'ccpvtz-fit'

CCPVTZJKFIT = 'cc-pvtz-jkfit'

CCPVTZPP = 'cc-pvtz-pp'

CCPVTZRI = 'cc-pvtz-ri'

CRENBL = 'crenbl'

CRENBS = 'crenbs'

CRYSTALCCPVDZ = 'crystal-cc-pvdz'

DEF2_QZVP = 'def2-qzvp'

DEF2_QZVPD = 'def2-qzvpd'

DEF2_QZVPP = 'def2-qzvpp'

DEF2_QZVPPD = 'def2-qzvppd'

DEF2_QZVPPD_RI = 'def2-qzvppd-ri'

DEF2_QZVPP_RI = 'def2-qzvpp-ri'

DEF2_QZVP_RI = 'def2-qzvp-ri'

DEF2_SVP = 'def2-svp'

DEF2_SVPD = 'def2-svpd'

DEF2_SVPD_RI = 'def2-svpd-ri'

DEF2_SVP_RI = 'def2-svp-ri'

DEF2_TZVP = 'def2-tzvp'

DEF2_TZVPD = 'def2-tzvpd'

DEF2_TZVPD_RI = 'def2-tzvpd-ri'

DEF2_TZVPP = 'def2-tzvpp'

DEF2_TZVPPD = 'def2-tzvppd'

DEF2_TZVPPD_RI = 'def2-tzvppd-ri'

DEF2_TZVPP_RI = 'def2-tzvpp-ri'

DEF2_TZVP_RI = 'def2-tzvp-ri'

DEF2_UNIVERSAL_JFIT = 'def2-universal-jfit'

DEF2_UNIVERSAL_JKFIT = 'def2-universal-jkfit'

DEMON = 'demon'

DEMONCFIT = 'demon-cfit'

DYALL2ZP = 'dyall-2zp'

DYALL3ZP = 'dyall-3zp'

DYALL4ZP = 'dyall-4zp'

DYALLAAE2Z = 'dyall-aae2z'

DYALLAAE3Z = 'dyall-aae3z'

DYALLAAE4Z = 'dyall-aae4z'

DYALLACV2Z = 'dyall-acv2z'

DYALLACV3Z = 'dyall-acv3z'

DYALLACV4Z = 'dyall-acv4z'

DYALLAE2Z = 'dyall-ae2z'

DYALLAE3Z = 'dyall-ae3z'

DYALLAE4Z = 'dyall-ae4z'

DYALLAV2Z = 'dyall-av2z'

DYALLAV3Z = 'dyall-av3z'

DYALLAV4Z = 'dyall-av4z'

DYALLCV2Z = 'dyall-cv2z'

DYALLCV3Z = 'dyall-cv3z'

DYALLCV4Z = 'dyall-cv4z'

DYALLV2Z = 'dyall-v2z'

DYALLV3Z = 'dyall-v3z'

DYALLV4Z = 'dyall-v4z'

DZ = 'dz'

DZP = 'dzp'

DZPDK = 'dzp-dk'

DZPDUNNING = 'dzp-dunning'

DZVP = 'dzvp'

DZVP2 = 'dzvp2'

HEAVYAUGCCPVDZJKFIT = 'heavy-aug-cc-pvdz-jkfit'

HEAVYAUGCCPVDZRI = 'heavy-aug-cc-pvdz-ri'

HEAVYAUGCCPVTZJKFIT = 'heavy-aug-cc-pvtz-jkfit'

HEAVYAUGCCPVTZRI = 'heavy-aug-cc-pvtz-ri'

IGLO = 'iglo'

IGLO3 = 'iglo3'

LANL08 = 'lanl08'

LANL2DZ = 'lanl2dz'

LANL2TZ = 'lanl2tz'

MINAO = 'minao'

PC0 = 'pc-0'

PC1 = 'pc-1'

PC2 = 'pc-2'

PC3 = 'pc-3'

PC4 = 'pc-4'

PCSEG0 = 'pc-seg-0'

PCSEG1 = 'pc-seg-1'

PCSEG2 = 'pc-seg-2'

PCSEG3 = 'pc-seg-3'

PCSEG4 = 'pc-seg-4'

POBTZVP = 'pob-tzvp'

POBTZVPP = 'pob-tzvpp'

POPLE_321G = '321g'

POPLE_321GS = '321gs'

POPLE_321G_STAR = '321g*'

POPLE_321_PP_G = '321++g'

POPLE_321_PP_GS = '321++gs'

POPLE_321_PP_G_STAR = '321++g*'

POPLE_431G = '431g'

POPLE_6311G = '6311g'

POPLE_6311GS = '6311gs'

POPLE_6311GSS = '6311gss'

POPLE_6311G_STAR = '6311g*'

POPLE_6311G_STAR_STAR = '6311g**'

POPLE_6311_PLUS_G = '6311+g'

POPLE_6311_PLUS_GS = '6311+gs'

POPLE_6311_PLUS_GSS = '6311+gss'

POPLE_6311_PLUS_G_STAR = '6311+g*'

POPLE_6311_PLUS_G_STAR_STAR = '6311+g**'

POPLE_6311_PP_G = '6311++g'

POPLE_6311_PP_GS = '6311++gs'

POPLE_6311_PP_GSS = '6311++gss'

POPLE_6311_PP_G_STAR = '6311++g*'

POPLE_6311_PP_G_STAR_STAR = '6311++g**'

POPLE_631G = '631g'

POPLE_631GS = '631gs'

POPLE_631GSS = '631gss'

POPLE_631G_STAR = '631g*'

POPLE_631G_STAR_STAR = '631g**'

POPLE_631_PLUS_G = '631+g'

POPLE_631_PLUS_GS = '631+gs'

POPLE_631_PLUS_GSS = '631+gss'

POPLE_631_PLUS_G_STAR = '631+g*'

POPLE_631_PLUS_G_STAR_STAR = '631+g**'

POPLE_631_PP_G = '631++g'

POPLE_631_PP_GS = '631++gs'

POPLE_631_PP_GSS = '631++gss'

POPLE_631_PP_G_STAR = '631++g*'

POPLE_631_PP_G_STAR_STAR = '631++g**'

QZP = 'qzp'

QZPDK = 'qzp-dk'

ROOSDZ = 'roos-dz'

ROOSTZ = 'roos-tz'

SBKJC = 'sbkjc'

STO3G = 'sto3g'

STO6G = 'sto6g'

TZP = 'tzp'

TZPDK = 'tzp-dk'

WEIGEND = 'weigend'

PopularBasisSetName

The available basis set names.

alias of Literal[‘sto-3g’, ‘3-21g’, ‘6-31g’, ‘6-31g*’, ‘def2-svp’, ‘def2-tzvp’, ‘def2-tzvpp’, ‘cc-pvdz’, ‘cc-pvtz’, ‘cc-pvqz’, ‘aug-cc-pvdz’, ‘aug-cc-pvtz’, ‘aug-cc-pvqz’, ‘pc-0’, ‘pc-1’, ‘pc-2’, ‘pc-seg-0’, ‘pc-seg-1’, ‘pc-seg-2’, ‘weigend’]

is_element_basis_combination_supported(basis_name: str, element_symbol: str) → bool

Check if a given PySCF basis set supports a specific element.

Parameters:

• basis_name (str) – The name of the basis set (e.g., ‘sto-3g’, ‘cc-pvdz’).

• element_symbol (str) – The chemical symbol of the element (e.g., ‘H’, ‘O’).

Returns:

True if the basis set supports the element, False otherwise.

Return type:

bool

resolve_basis(value: BasisSet | Literal['sto-3g', '3-21g', '6-31g', '6-31g*', 'def2-svp', 'def2-tzvp', 'def2-tzvpp', 'cc-pvdz', 'cc-pvtz', 'cc-pvqz', 'aug-cc-pvdz', 'aug-cc-pvtz', 'aug-cc-pvqz', 'pc-0', 'pc-1', 'pc-2', 'pc-seg-0', 'pc-seg-1', 'pc-seg-2', 'weigend'] | str) → BasisSet

Resolve user basis name to internal Enum with PySCF-like normalization.

Accept: - BasisSet (passes through), - curated Literal names (popular), or - any str (case/spacing/hyphen-insensitive; ‘+’ and ‘*’ preserved).

Parameters:

value (BasisSet | Literal['sto-3g', '3-21g', '6-31g', '6-31g*', 'def2-svp', 'def2-tzvp', 'def2-tzvpp', 'cc-pvdz', 'cc-pvtz', 'cc-pvqz', 'aug-cc-pvdz', 'aug-cc-pvtz', 'aug-cc-pvqz', 'pc-0', 'pc-1', 'pc-2', 'pc-seg-0', 'pc-seg-1', 'pc-seg-2', 'weigend'] | str) – Basis set identifier from user.

Return type:

BasisSet