51 lines
910 B
Plaintext
51 lines
910 B
Plaintext
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***,C4H2, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and triplet Delta(u) states
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memory,2000,m
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file,2,c4h2_cas8_avtz_delta.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 1.29447700
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C 0.00000000 0.00000000 -1.29447700
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C 0.00000000 0.00000000 3.58448429
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C 0.00000000 0.00000000 -3.58448429
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H 0.00000000 0.00000000 5.58943003
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H 0.00000000 0.00000000 -5.58943003}
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BASIS=AVTZ
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INT
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{MULTI
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occ,5,2,2,0,4,2,2,0
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closed,5,0,0,0,4,0,0,0
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pspace,1.0
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wf,26,1,0
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wf,26,5,2
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state,2
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weight,0,1
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wf,26,8,2
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expec2,lzz
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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,26,1,0}
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{RS3,shift=0.3
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wf,26,5,2
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state,1,2}
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{RS3,shift=0.3
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wf,26,8,2}
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{RS3,shift=0.3,ipea=0.25
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wf,26,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,26,5,2
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,26,8,2}
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---
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