Module constants

Constants used in unit conversion.

Variables

kcal_per_hartree = 627.5095

angstrom_per_bohr = 0.529177249

ev_per_hartree = 27.2116

_harkcal = 627.5095

unHartree = 'Hartree'

unHartreePerBohr = 'Hartree/Bohr'

unAtomicMassUnit = 'amu'

unDebye = 'Debye'

unKcalPerMol = 'kcal/mol'

unAngstrom = 'Angstrom'

unBohr = 'Bohr'

unDegree = 'degree'

unRadian = 'radian'

unInverseCentimeter = '1/cm'

unMDynePerAngstrom = 'mDyne/Angstrom'

unKilometersPerMol = 'km/mol'

unDipoleStrength = 'DSU'

unRotationalStrength = 'RSU'

unAngstrom4 = 'Angstrom^4'

ctHF = 'HF'

ctUHF = 'UHF'

ctROHF = 'ROHF'

ctDFT = 'DFT'

ctUDFT = 'UDFT'

ctRODFT = 'RODFT'

ctSODFT = 'SODFT'

ctGVB = 'GVB'

ctGVBLMP2 = 'GVB/LMP2'

ctGVBRCI = 'GVB/RCI'

ctLMP2 = 'LMP2'

ctROHFLMP2 = 'ROHF/LMP2'

ctUSER = 'USER_HAM'

ctATOMICAVG = 'ATOMIC-AVG'

ctOSS = 'OSS'

ctNDDO = 'NDDO'

_calc_types = set(['ATOMIC-AVG', 'DFT', 'GVB', 'GVB/LMP2', 'GV...

__package__ = None
hash(x)

Variables Details

Value:

set(['ATOMIC-AVG',
     'DFT',
     'GVB',
     'GVB/LMP2',
     'GVB/RCI',
     'HF',
     'LMP2',
     'NDDO',
...