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

avail_funcs = vlx.available_functionals()

print('Available functionals:\n')

for i in range(0, len(avail_funcs), 8):
    print(', '.join(avail_funcs[i:i + 8]))

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, LRC-WPBEH, CAM-B3LYP, 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.