Exchange–correlation functionals

VeloxChem integrates the LibXC library to provide a wide selection of exchange–correlation functionals, enabling DFT calculations through a unified interface to LDA, GGA, meta‑GGA, and hybrid models.

XC functional specification¶

Python script

The choice of functional is made by an attribute setting of SCF driver objects:

scf_drv.xcfun = "b3lyp"

Text file

The choice of functional is specified under method settings:

@method settings
xcfun: b3lyp
@end

Available XC functionals¶

The density functionals provided in VeloxChem 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, RCAM-B3LYP, WB97X-D4
WB97M-D4, TPSS, TPSSH, REVTPSS, PKZB, SCAN, RSCAN, R2SCAN
M05, M05-2X, M06, M06-2X, M06-HF, M06-L, M11-L, MPW1B95
MPWB1K, PW6B95, PWB6K