mirror of https://github.com/QMCPACK/qmcpack.git
93 lines
2.4 KiB
Plaintext
Executable File
93 lines
2.4 KiB
Plaintext
Executable File
$CONTRL SCFTYP=ROHF DFTTYP=PBE0 RUNTYP=ENERGY MULT=1
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ISPHER=1 EXETYP=RUN COORD=UNIQUE MAXIT=200 ECP=READ $END
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$SYSTEM MEMORY=150000000 $END
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$GUESS GUESS=HUCKEL $END
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$SCF DIRSCF=.TRUE. $END
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$ECP
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O-QMC GEN 2 1
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3
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6.00000000 1 9.29793903
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55.78763416 3 8.86492204
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-38.81978498 2 8.62925665
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1
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38.41914135 2 8.71924452
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H-QMC GEN 0 0
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3
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1.00000000 1 4.47692410
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4.47692410 3 2.97636451
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-4.32112340 2 3.01841596
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H-QMC
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$END
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$DATA
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H2O
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CNV 2
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O 8.0 0.0000000000 0.0000000000 0.0000000000
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S 9
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1 0.1253460000 0.05574100
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2 0.2680220000 0.30484800
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3 0.5730980000 0.45375200
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4 1.2254290000 0.29592600
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5 2.6202770000 0.01956700
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6 5.6028180000 -0.12862700
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7 11.9802450000 0.01202400
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8 25.6168010000 0.00040700
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9 54.7752160000 -0.00007600
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S 1
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1 1.6866330000 1.00000000
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S 1
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1 0.2379970000 1.00000000
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P 9
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1 0.0835980000 0.04495800
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2 0.1670170000 0.15017500
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3 0.3336730000 0.25599900
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4 0.6666270000 0.28187900
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5 1.3318160000 0.24283500
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6 2.6607610000 0.16113400
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7 5.3157850000 0.08230800
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8 10.6201080000 0.03989900
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9 21.2173180000 0.00467900
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P 1
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1 0.1846960000 1.00000000
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P 1
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1 0.6006210000 1.00000000
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D 1
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1 0.6693400000 1.00000000
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D 1
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1 2.4042780000 1.00000000
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F 1
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1 1.4231040000 1.00000000
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H 1.0 0.0000000000 0.7571600000 0.5862600000
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s 6 1.00
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1 6.359201 -0.004943
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2 3.546637 0.049579
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3 1.493442 0.037176
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4 0.551948 0.287908
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5 0.207203 0.009543
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6 0.079234 0.770084
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s 6 1.00
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1 6.359201 -0.016672
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2 3.546637 -0.005774
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3 1.493442 -0.227982
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4 0.551948 -0.285652
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5 0.207203 -1.071579
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6 0.079234 1.423767
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s 6 1.00
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1 6.359201 -0.018886
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2 3.546637 -0.058854
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3 1.493442 -0.556988
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4 0.551948 -1.084022
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5 0.207203 2.721525
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6 0.079234 -1.458091
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s 1 1.00
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1 0.102700 1.000000
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p 1 1.00
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1 1.407000 1.000000
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p 1 1.00
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1 0.388000 1.000000
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d 1 1.00
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1 1.057000 1.000000
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$END
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