60 lines
946 B
Plaintext
60 lines
946 B
Plaintext
***,acrolein, CASPT3(6,6)/aug-cc-pVTZ 1A',2A',3A',4A' calculation including valence pi, nO, 3s orbitals
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memory,2000,m
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file,2,acrolein_sa4cas6_avtz_ap.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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8
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CC3/aug-cc-pVTZ S0 optimised geometry
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C -1.11645072 -0.68348783 0.00000000
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C 1.20647847 0.83714564 0.00000000
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C 3.46831059 -0.28872636 0.00000000
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O -3.23666415 0.19187203 0.00000000
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H -0.80613858 -2.74747338 0.00000000
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H 0.98699813 2.86613511 0.00000000
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H 5.20930864 0.77443560 0.00000000
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H 3.60951559 -2.33000749 0.00000000}
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BASIS=AVTZ
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INT
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{MULTI
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occ,14,4
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closed,12,0
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wf,30,1,0
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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,30,1,0}
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{RS3,shift=0.3
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wf,30,1,0
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state,1,2}
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{RS3,shift=0.3
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wf,30,1,0
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state,1,3}
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{RS3,shift=0.3
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wf,30,1,0
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state,1,4}
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{RS3,shift=0.3,ipea=0.25
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wf,30,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,30,1,0
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,30,1,0
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state,1,3}
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{RS3,shift=0.3,ipea=0.25
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wf,30,1,0
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state,1,4}
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---
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