58 lines
886 B
Plaintext
58 lines
886 B
Plaintext
***,formamide, CASPT3(10,10)/aug-cc-pVTZ 1A'-4A' calculation (including valence pi, n(O), 3s and 3p)
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memory,2000,m
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file,2,formamide_sa4cas10_avtz_ap.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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6
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00183118 0.00000000 0.79313299
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O 2.26817156 0.00000000 0.43918824
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N -1.76886033 0.00000000 -1.06219243
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H -0.84133459 0.00000000 2.68872485
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H -1.21254414 0.00000000 -2.87596907
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H -3.61627502 0.00000000 -0.65031317}
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BASIS=AVTZ
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INT
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{MULTI
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occ,14,3
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closed,7,0
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wf,24,1,0
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state,4
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,24,1,0}
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{RS3,shift=0.3
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state,1,2
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wf,24,1,0}
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{RS3,shift=0.3
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state,1,3
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wf,24,1,0}
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{RS3,shift=0.3
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state,1,4
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wf,24,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,24,1,0}
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{RS3,shift=0.3,ipea=0.25
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state,1,2
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wf,24,1,0}
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{RS3,shift=0.3,ipea=0.25
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state,1,3
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wf,24,1,0}
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{RS3,shift=0.3,ipea=0.25
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state,1,4
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wf,24,1,0}
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---
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