40 lines
772 B
Plaintext
40 lines
772 B
Plaintext
***,streptocyanine, CASPT3(8,7)/aug-cc-pVTZ calculation of S0 and triplet 1B2 (valence pi + sigma CN)
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memory,2000,m
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file,2,strepto_sa2cas7_avtz_3b2.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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C 0.00000000 0.00000000 0.80488833
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N 0.00000000 2.19423463 -0.33580561
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N 0.00000000 -2.19423463 -0.33580561
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H 0.00000000 0.00000000 2.84436959
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H 0.00000000 2.36978315 -2.23371976
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H 0.00000000 -2.36978315 -2.23371976
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H 0.00000000 3.79412648 0.69399206
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H 0.00000000 -3.79412648 0.69399206}
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BASIS=AVTZ
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INT
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{MULTI
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occ,7,2,5,1
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closed,5,0,3,0
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wf,24,1,0
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wf,24,3,2
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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,24,1,0}
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{RS3,shift=0.3
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wf,24,3,2}
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{RS3,shift=0.3,ipea=0.25
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wf,24,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,24,3,2}
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---
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