48 lines
718 B
Plaintext
48 lines
718 B
Plaintext
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***,cyanoformaldehyde, CASPT3(8,7)/aug-cc-pVTZ 1Ap,1As,2As calculation
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memory,2000,m
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file,2,cyanof_sa3cas7_avtz_as.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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5
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CC3/aug-cc-pVTZ S0 optimised geometry
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C -0.91561483 0.00000000 -1.22522833
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C -0.01092219 0.00000000 1.39523175
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N 0.64170259 0.00000000 3.48820325
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O 0.50833684 0.00000000 -3.00337867
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H -2.97202213 0.00000000 -1.42565674}
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BASIS=AVTZ
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INT
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{MULTI
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occ,13,4
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closed,10,0
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wf,28,1,0
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wf,28,2,0
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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,28,1,0}
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{RS3,shift=0.3
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wf,28,2,0}
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{RS3,shift=0.3
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wf,28,2,0
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state,1,2}
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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,28,2,0}
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{RS3,shift=0.3,ipea=0.25
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wf,28,2,0
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state,1,2}
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---
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