***,C2N2, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and Delta(u) states memory,2000,m file,2,c2n2_cas8_avtz_delta.wfu GEOMTYP=xyz BOHR GEOMETRY={ C 0.00000000 0.00000000 1.30401924 C 0.00000000 0.00000000 -1.30401924 N 0.00000000 0.00000000 3.49784121 N 0.00000000 0.00000000 -3.49784121} BASIS=AVTZ INT {MULTI occ,5,2,2,0,4,2,2,0 closed,5,0,0,0,4,0,0,0 pspace,1.0 wf,26,1,0 wf,26,5,0 wf,26,8,0 state,2 weight,0,1 expec2,lzz canonical print,orbitals,civector} {RS3,shift=0.3 wf,26,1,0} {RS3,shift=0.3 wf,26,5,0} {RS3,shift=0.3 wf,26,8,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,26,1,0} {RS3,shift=0.3,ipea=0.25 wf,26,5,0} {RS3,shift=0.3,ipea=0.25 wf,26,8,0 state,1,2} ---