mirror of https://github.com/QMCPACK/qmcpack.git
18 lines
358 B
Plaintext
18 lines
358 B
Plaintext
$SYSTEM MWORDS=200 MEMDDI=100 $END
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$BASIS GBASIS=dzv $END
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$CONTRL SCFTYP=mcscf ispher=1 units=bohr $END
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$mcscf cistep=aldet fullnr=.true. $end
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$DET ncore=18 nact=6 nels=6 nstate=1 $end
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$guess guess=hcore norder=1
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iorder(18)=19,18 $end
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$DATA
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benzene
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dnh 2
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H 1.0 0.000 4.685 0.000
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H 1.0 4.057 2.342 0.000
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C 6.0 0.000 2.638 0.000
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C 6.0 2.285 1.319 0.000
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$END
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