mirror of https://github.com/QMCPACK/qmcpack.git
115 lines
2.3 KiB
Plaintext
115 lines
2.3 KiB
Plaintext
$contrl coord=unique ecp=read exetyp=run icharg=0 ispher=1
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maxit=200 mult=1 runtyp=energy scftyp=rohf $end
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$system memory=150000000 $end
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$scf dirscf=.true. $end
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$guess guess=hcore $end
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$ECP
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Li-QMC GEN 2 1
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3
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1.00000000 1 5.41040609
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5.41040609 3 2.70520138
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-4.60151975 2 2.07005488
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1
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7.09172172 2 1.34319829
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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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$END
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$DATA
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A molecule.
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Cnv 2
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Li 3 0.00000000 0.00000000 0.00000000
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s 6 1.00
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1 1.865990 0.005887
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2 0.725995 -0.057751
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3 0.309251 -0.111789
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4 0.110313 0.361605
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5 0.048874 -0.241554
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6 0.021768 1.027902
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s 6 1.00
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1 1.865990 0.021568
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2 0.725995 -0.162539
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3 0.309251 0.000231
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4 0.110313 0.104303
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5 0.048874 2.112288
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6 0.021768 -1.974803
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s 6 1.00
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1 1.865990 -0.030846
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2 0.725995 0.243037
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3 0.309251 0.304338
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4 0.110313 -3.800734
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5 0.048874 5.123011
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6 0.021768 -2.224756
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s 6 1.00
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1 1.865990 0.300202
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2 0.725995 -2.168856
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3 0.309251 5.224024
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4 0.110313 -6.124130
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5 0.048874 4.531279
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6 0.021768 -1.488295
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s 1 1.00
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1 0.028050 1.000000
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p 3 1.00
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1 1.534000 0.022786
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2 0.274900 0.139102
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3 0.073620 0.500375
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p 1 1.00
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1 0.055780 1.000000
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p 1 1.00
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1 0.020500 1.000000
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d 1 1.00
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1 0.187400 1.000000
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d 1 1.00
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1 0.080100 1.000000
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f 1 1.00
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1 0.182900 1.000000
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H 1 0.00000000 0.00000000 1.59490000
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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 6 1.00
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1 6.359201 -0.081999
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2 3.546637 -0.069460
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3 1.493442 -2.075555
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4 0.551948 4.125180
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5 0.207203 -3.407591
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6 0.079234 1.264873
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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 2.292000 1.000000
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p 1 1.00
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1 0.838000 1.000000
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p 1 1.00
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1 0.292000 1.000000
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d 1 1.00
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1 2.062000 1.000000
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d 1 1.00
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1 0.662000 1.000000
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f 1 1.00
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1 1.397000 1.000000
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$END
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