What is needed: * Grid integration Scheme [Lebedev quadrature](https://en.wikipedia.org/wiki/Lebedev_quadrature) * Exchange functional: B3 LSDA B88 HF * Correlation functional: LYP LSDA GGA
What is needed:
Grid integration Scheme
Lebedev quadrature
Exchange functional: B3
LSDA
B88
HF
Correlation functional: LYP
LSDA
GGA