40 lines
667 B
Plaintext
40 lines
667 B
Plaintext
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***,propynal, CASPT3(8,7)/aug-cc-pVTZ 1Ap and triplet 1As calculation
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memory,2000,m
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file,2,propyn_sa2cas7_avtz_3as.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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6
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CC3/aug-cc-pVTZ S0 optimised geometry
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C -0.78051115 0.00000000 -1.38900384
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C -0.17873562 0.00000000 1.27825868
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C 0.23763714 0.00000000 3.52644798
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O 0.80143996 0.00000000 -3.04628328
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H -2.80713069 0.00000000 -1.82768750
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H 0.64026209 0.00000000 5.48853193}
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BASIS=AVTZ
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INT
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{MULTI
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occ,13,4
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closed,10,0
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wf,28,1,0
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wf,28,2,2
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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,28,1,0}
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{RS3,shift=0.3
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wf,28,2,2}
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{RS3,shift=0.3,ipea=0.25
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wf,28,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,28,2,2}
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---
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