Exchange–correlation functionals

Available functionals

  • Exchange functional

    • SLATER

    • BECKE88

    • B88X

  • Correlation functional

    • VWN3

    • LYP

  • Exchange-correlation functional

    • SLDA

    • BLYP

    • B3LYP

    • BHANDH

    • BHANDHLYP

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
dft: yes
xcfun: b3lyp
grid_level: 4
@end

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

Grid densities are available up to level 6. Level 4 (default) is recommended for production calculations.