***,N2 geometry={N1;N2,N1,r} !geometry input r=2.2 !bond length {hf;occ,3,1,1,,2;wf,14,1;save,2100.2} !scf calculation {multi;occ,3,1,1,,3,1,1; !Define occupied orbitals frozen,1,,,,1,2100.2; !Define frozen core scf orbitals config; !Use CSF method wf,14,1; !Define state symmetry restrict,0,2,3.5,1.6,1.7; !Restriction to singles and doubles restrict,-1,-1,3.5,1.6,1.7; !Take out singles print,ref1 !Print configurations natorb,ci,print} !Print natural orbitals and CI coeffs