METHOD_TYPE | |
METHOD_TYPE KOHN-SHAM | |
Type of electronic structure method to be used | |
This optional keyword expects a keyword. Default value: KOHN-SHAM | |
valid keywords: KOHN-SHAM, RKS, UKS, HARTREE-FOCK, RHF, UHF, ROHF | |
RELATIVISTIC | |
RELATIVISTIC DKH(2) | |
Type of scalar relativistic method to be used | |
This optional keyword expects a keyword. Default value: OFF | |
valid keywords: OFF, ZORA(MP), DKH(0), DKH(1), DKH(2), DKH(3), DKH(4), DKH(5) |