57 lines
1001 B
Plaintext
57 lines
1001 B
Plaintext
***,benzene, CASPT3(6,9)/aug-cc-pVTZ 1A1g and triplet 1E1u calculation
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memory,2000,m
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file,2,benz_sa3cas9_avtz_3e1u.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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12
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 2.63144965 0.00000000
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C -2.27890225 1.31572483 0.00000000
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C -2.27890225 -1.31572483 0.00000000
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C 0.00000000 -2.63144965 0.00000000
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C 2.27890225 -1.31572483 0.00000000
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C 2.27890225 1.31572483 0.00000000
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H -4.04725813 2.33668557 0.00000000
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H -4.04725813 -2.33668557 0.00000000
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H 0.00000000 -4.67337115 0.00000000
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H 4.04725813 -2.33668557 0.00000000
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H 4.04725813 2.33668557 0.00000000
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H 0.00000000 4.67337115 0.00000000}
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BASIS=AVTZ
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INT
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{MULTI
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occ,6,4,5,3,4,1,2,2
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closed,6,4,5,3,0,0,0,0
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wf,42,1,0
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wf,42,2,2
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wf,42,3,2
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state,2
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weight,0,1
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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,42,1,0}
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{RS3,shift=0.3
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wf,42,2,2}
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{RS3,shift=0.3
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wf,42,3,2
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,2,2}
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{RS3,shift=0.3,ipea=0.25
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wf,42,3,2
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state,1,2}
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---
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