CHARGE=int
System total charge as an integer
MULT=int
System total multiplicity
CALC=[rhf,uhf]
Reference determinant
MAXSCF=int
ECONV=real
DCONV=real
DAMP=real
DAMPTOL=real
DODAMP=[on,off]
GUESS=[core,huckel]
BASIS=[min,svp,tzp]
- min -> STO-3G
- svp -> def2-SV(P)
- tzp -> def2-TZVP
MBPT2
DCPT2
LCCD
FRACT=
GKT
DSCF
DFRAC
DROP
NODROP
NOSINGLES
SCGKT