55 lines
943 B
Plaintext
55 lines
943 B
Plaintext
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***,cyclopropenone, CASPT3(6,7)/aug-cc-pVTZ calculation of S0 and 3 B1 triplet states
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memory,2000,m
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file,2,cycloprop_sa4cas7_avtz_3b1.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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C 0.00000000 1.27491826 -1.86930519
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C 0.00000000 -1.27491826 -1.86930519
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C 0.00000000 0.00000000 0.51814554
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O 0.00000000 0.00000000 2.79326776
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H 0.00000000 2.92791371 -3.05679837
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H 0.00000000 -2.92791371 -3.05679837}
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BASIS=AVTZ
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INT
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{MULTI
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occ,10,3,4,1
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closed,8,0,3,0
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wf,28,1,0
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wf,28,2,2
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state,3
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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,28,1,0}
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{RS3,shift=0.3
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wf,28,2,2}
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{RS3,shift=0.3
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wf,28,2,2
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state,1,2}
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{RS3,shift=0.3
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wf,28,2,2
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state,1,3}
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{RS3,shift=0.3,ipea=0.25
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wf,28,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,28,2,2}
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{RS3,shift=0.3,ipea=0.25
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wf,28,2,2
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,28,2,2
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state,1,3}
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---
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