mirror of https://github.com/QMCPACK/qmcpack.git
78 lines
2.2 KiB
Plaintext
78 lines
2.2 KiB
Plaintext
$CONTRL SCFTYP=ROHF 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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1.000000000000 1 25.000000000000
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25.000000000000 3 10.821821902641
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-8.228005709676 2 9.368618758833
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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 3
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1 8.70088777 0.01416863
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2 1.95552046 0.05917887
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3 0.55904363 0.17101570
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s 1
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1 0.16492543 1.00000000
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s 1
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1 0.03206251 1.00000000
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p 1
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1 0.79007442 1.00000000
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p 1
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1 0.15235137 1.00000000
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d 1
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1 0.88381786 1.00000000
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$END
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