53 lines
961 B
Plaintext
53 lines
961 B
Plaintext
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***,acetone, CASPT3(6,7)/aug-cc-pVTZ 1A1,1B2,2B2 calculation including sigma and sigma* CO, 3s and 3pz
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memory,2000,m
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file,2,acet_sa3cas7_avtz_b2.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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10
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 0.00000000 0.18807702
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C 0.00000000 2.42007545 -1.31764698
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C 0.00000000 -2.42007545 -1.31764698
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O 0.00000000 0.00000000 2.48269094
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H 0.00000000 4.03690733 -0.05185132
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H 0.00000000 -4.03690733 -0.05185132
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H 1.66061256 2.48420530 -2.53995285
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H -1.66061256 2.48420530 -2.53995285
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H 1.66061256 -2.48420530 -2.53995285
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H -1.66061256 -2.48420530 -2.53995285}
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BASIS=AVTZ
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INT
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{MULTI
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occ,11,3,5,1
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closed,7,1,4,1
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wf,32,1,0
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wf,32,3,0
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state,2
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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,32,1,0}
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{RS3,shift=0.3
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wf,32,3,0}
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{RS3,shift=0.3
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wf,32,3,0
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,32,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,32,3,0}
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{RS3,shift=0.3,ipea=0.25
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wf,32,3,0
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state,1,2}
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---
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