***,ketene, CASPT3(10,9)/aug-cc-pVTZ S0,1A2 calculation (complete valence pi active space + sigma CC/CO) memory,2000,m file,2,ketene_sa2cas9_avtz_1a2.wfu GEOMTYP=xyz BOHR GEOMETRY={ 5 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 0.00000000 -2.44810151 C 0.00000000 0.00000000 0.03498545 O 0.00000000 0.00000000 2.23663914 H 0.00000000 1.77432079 -3.43705988 H 0.00000000 -1.77432079 -3.43705988} BASIS=AVTZ INT {MULTI occ,9,3,3,0 closed,5,0,1,0 wf,22,1,0 wf,22,4,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,22,1,0} {RS3,shift=0.3 wf,22,4,0} {RS3,shift=0.3,ipea=0.25 wf,22,1,0} {RS3,shift=0.3,ipea=0.25 wf,22,4,0} ---