41 lines
688 B
Plaintext
41 lines
688 B
Plaintext
***,acetaldehyde, CASPT3(6,5)/aug-cc-pVTZ S0 and T1(n,pi*) calculation
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memory,2000,m
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file,2,acet_cas5_avtz_t1.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 -0.00234503 0.00000000 0.87125063
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C -1.75847785 0.00000000 -1.34973671
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O 2.27947397 0.00000000 0.71968028
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H -0.92904537 0.00000000 2.73929404
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H -2.97955463 1.66046488 -1.25209463
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H -2.97955463 -1.66046488 -1.25209463
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H -0.70043433 0.00000000 -3.11066412}
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BASIS=AVTZ
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INT
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{MULTI
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occ,11,3
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closed,8,1
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wf,24,1,0
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wf,24,2,2
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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,24,2,2}
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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,24,2,2}
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---
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