41 lines
717 B
Plaintext
41 lines
717 B
Plaintext
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***,cyclopropene, CASPT3(8,8)/aug-cc-pVTZ 1A1, 1B2 calculation
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memory,2000,m
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file,2,cyclopropene_cas8_avtz_1b2.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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7
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 0.00000000 -1.66820880
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C 0.00000000 1.22523906 0.90681419
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C 0.00000000 -1.22523906 0.90681419
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H 1.72255446 0.00000000 -2.77881149
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H -1.72255446 0.00000000 -2.77881149
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H 0.00000000 2.97844519 1.92076771
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H 0.00000000 -2.97844519 1.92076771}
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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,4,1,2,0
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wf,22,1,0
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wf,22,3,0
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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,22,1,0}
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{RS3,shift=0.3
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wf,22,3,0}
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{RS3,shift=0.3,ipea=0.25
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wf,22,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,22,3,0}
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---
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