The density functionals provided in the VeloxChem library can be listed with the available_functionals
method.
import veloxchem as vlx
print(vlx.available_functionals())
More functionals are being implemented and range-separated hybrids are a priority.
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.