53 lines
886 B
Plaintext
53 lines
886 B
Plaintext
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***,trans-butadiene, CASPT3(4,8)/aug-cc-pVTZ 1Ag,1Bu,2Bu calculation
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memory,2000,m
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file,2,buta_sa3cas8_avtz_bu.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 1.14656244 0.00000000 0.75468820
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C -1.14656244 0.00000000 -0.75468820
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C 3.48132647 0.00000000 -0.22482805
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C -3.48132647 0.00000000 0.22482805
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H 0.90770978 0.00000000 2.78883925
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H -0.90770978 0.00000000 -2.78883925
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H 3.77525814 0.00000000 -2.24895470
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H -3.77525814 0.00000000 2.24895470
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H 5.13664967 0.00000000 0.96861890
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H -5.13664967 0.00000000 -0.96861890}
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BASIS=AVTZ
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INT
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{MULTI
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occ,7,4,6,4
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closed,7,0,6,0
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wf,30,1,0
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wf,30,3,0
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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,30,1,0}
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{RS3,shift=0.3
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wf,30,3,0}
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{RS3,shift=0.3
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wf,30,3,0
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,30,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,30,3,0}
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{RS3,shift=0.3,ipea=0.25
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wf,30,3,0
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state,1,2}
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---
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