Exchange–correlation functionals

Available functionals

The density functionals provided in the VeloxChem library can be listed with the available_functionals method.

import veloxchem as vlx

print(vlx.available_functionals())

['SLATER', 'SLDA', 'B88X', 'BLYP', 'B3LYP', 'BHANDH', 'BHANDHLYP', 'PBE', 'PBE0', 'REVPBE', 'BP86', 'PW91', 'MPW1K', 'OLYP', 'O3LYP', 'X3LYP', 'B97', 'B97-1', 'B97-2', 'B97-3', 'TPSS', 'TPSSH', 'REVTPSS', 'PKZB', 'SCAN', 'RSCAN', 'R2SCAN', 'M05', 'M05-2X', 'M06', 'M06-2X', 'M06-HF', 'M06-L', 'M11-L', 'MPW1B95', 'MPWB1K', 'PW6B95', 'PWB6K']

More functionals are being implemented and range-separated hybrids are a priority.

DFT settings

The choice of functional and related settings are performed in the input file section method settings:

@method settings
xcfun: b3lyp
@end

To change to another functional, replace b3lyp with any of the others (as spelled in the list above).

The accuracy level of the grid will be auto-determined for a given functional.