mirror of https://github.com/QMCPACK/qmcpack.git
688 lines
57 KiB
XML
688 lines
57 KiB
XML
<?xml version="1.0"?>
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<qmcsystem>
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<wavefunction name="psi0" target="e">
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<determinantset type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes">
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<basisset name="LCAOBSet">
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<grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
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<radfunc exponent="6.471000000000e+01" contraction="1.016568461410e-01"/>
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</basisGroup>
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</basisGroup>
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</basisGroup>
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</atomicBasisSet>
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<basisGroup rid="N31" n="3" l="1" type="Gaussian">
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</basisGroup>
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</atomicBasisSet>
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<slaterdeterminant>
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|
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-0.00000000000000e+00 -1.17536700000000e+00 -1.59344400000000e+00
|
|
</coefficient>
|
|
</determinant>
|
|
<determinant id="downdet" size="6">
|
|
<occupation mode="ground"/>
|
|
<coefficient size="33" id="downdetC">
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 -7.40720000000000e-02
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5.11209000000000e-01 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 2.04052000000000e-01 0.00000000000000e+00 0.00000000000000e+00
|
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-8.69230000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
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0.00000000000000e+00 0.00000000000000e+00 7.79988000000000e-01 -1.50718000000000e-01
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 -7.40501000000000e-01
|
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0.00000000000000e+00 0.00000000000000e+00 2.48646000000000e-01 3.99285000000000e-01
|
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-5.94019000000000e-01 0.00000000000000e+00 -2.16272000000000e-01 2.05387000000000e-01
|
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0.00000000000000e+00 -4.54347000000000e-01 -4.55592000000000e-01 5.69702000000000e-01
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-3.79045000000000e-01 -1.90657000000000e-01 0.00000000000000e+00 0.00000000000000e+00
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-2.32967000000000e-01 1.55544000000000e-01 3.17801000000000e-01 -4.05294000000000e-01
|
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0.00000000000000e+00 -1.54678000000000e-01 1.70294000000000e-01 0.00000000000000e+00
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2.94122000000000e-01 -1.81038000000000e-01 -6.01891000000000e-01 6.99467000000000e-01
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-9.75750000000000e-02 0.00000000000000e+00 0.00000000000000e+00 3.38937000000000e-01
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3.98575000000000e-01 3.92388000000000e-01 0.00000000000000e+00 6.07241000000000e-01
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5.99980000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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-4.70994000000000e-01 0.00000000000000e+00 0.00000000000000e+00 -2.68138000000000e-01
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 -5.79197000000000e-01 -3.77040000000000e-01 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 -1.75431000000000e-01
|
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0.00000000000000e+00 0.00000000000000e+00 2.43056000000000e-01 0.00000000000000e+00
|
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
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6.06660000000000e-01 4.27357000000000e-01 0.00000000000000e+00 0.00000000000000e+00
|
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0.00000000000000e+00 9.78676000000000e-01 0.00000000000000e+00 0.00000000000000e+00
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-1.99704000000000e-01 -4.14302000000000e-01 1.05494000000000e-01 -0.00000000000000e+00
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-2.49845000000000e-01 1.36458000000000e-01 -0.00000000000000e+00 -7.12370000000000e-02
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2.78550000000000e-01 1.07747000000000e-01 5.80384000000000e-01 -6.88131000000000e-01
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-0.00000000000000e+00 -0.00000000000000e+00 1.16427400000000e+00 2.76218000000000e-01
|
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5.54745000000000e-01 4.67690000000000e-02 -0.00000000000000e+00 2.44009000000000e-01
|
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4.13308000000000e-01 -0.00000000000000e+00 4.30517000000000e-01 -8.09200000000000e-02
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5.81700000000000e-02 -1.93926000000000e-01 1.35756000000000e-01 -0.00000000000000e+00
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-0.00000000000000e+00 1.10078300000000e+00 -2.00118000000000e-01 -3.04930000000000e-02
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-7.17985000000000e-01 -1.48273000000000e-01 -0.00000000000000e+00 -5.92971000000000e-01
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-5.91398000000000e-01 -0.00000000000000e+00 3.13500000000000e-03 7.61942000000000e-01
|
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-4.37555000000000e-01 -8.45560000000000e-01 1.28311600000000e+00 -0.00000000000000e+00
|
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-0.00000000000000e+00 8.19760000000000e-02 -7.49016000000000e-01 -1.47595400000000e+00
|
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1.63949500000000e+00 -0.00000000000000e+00 5.77340000000000e-02 -7.30280000000000e-01
|
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-0.00000000000000e+00 1.09216000000000e-01 7.78613000000000e-01 -1.42692000000000e-01
|
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2.94640000000000e-02 1.13227000000000e-01 -0.00000000000000e+00 -0.00000000000000e+00
|
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3.65505000000000e-01 3.16770000000000e-02 -2.54984000000000e-01 -0.00000000000000e+00
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-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
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2.90373000000000e-01 -0.00000000000000e+00 -0.00000000000000e+00 5.32339000000000e-01
|
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-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
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-0.00000000000000e+00 -1.50752000000000e-01 1.21216200000000e+00 -0.00000000000000e+00
|
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-0.00000000000000e+00 -0.00000000000000e+00 -8.02262000000000e-01 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -7.40031000000000e-01 -1.48278100000000e+00 -1.79455300000000e+00
|
|
0.00000000000000e+00 1.23670000000000e-02 1.35023500000000e+00 0.00000000000000e+00
|
|
4.41520000000000e-02 9.81463000000000e-01 3.06972000000000e-01 2.37755000000000e-01
|
|
-5.44727000000000e-01 0.00000000000000e+00 0.00000000000000e+00 -1.63114000000000e-01
|
|
-1.83870000000000e-01 -2.71260000000000e-01 3.29392200000000e+00 0.00000000000000e+00
|
|
-4.11880000000000e-02 6.07841000000000e-01 0.00000000000000e+00 -5.49490000000000e-02
|
|
1.67568300000000e+00 -7.29079000000000e-01 -6.68313000000000e-01 1.39739200000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 -1.22214000000000e-01 1.55138000000000e-01
|
|
-2.14213000000000e-01 0.00000000000000e+00 8.81580000000000e-02 3.89570000000000e-02
|
|
-1.28239800000000e+00 -2.51723700000000e+00 -2.21737600000000e+00 -0.00000000000000e+00
|
|
-9.18352000000000e-01 -1.42951400000000e+00 -0.00000000000000e+00 -3.39279000000000e-01
|
|
-4.77436000000000e-01 9.97846000000000e-01 5.64427000000000e-01 -1.56227300000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -1.29268100000000e+00 3.52939000000000e-01
|
|
6.67532000000000e-01 6.08903000000000e-01 -0.00000000000000e+00 -2.46984000000000e-01
|
|
5.73775000000000e-01 -0.00000000000000e+00 -1.23505000000000e-01 3.50607000000000e-01
|
|
-1.43259000000000e-01 -4.82020000000000e-02 1.91461000000000e-01 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -4.10859000000000e-01 3.83066300000000e+00 8.45325000000000e-01
|
|
-0.00000000000000e+00 -1.17536700000000e+00 -1.59344400000000e+00
|
|
</coefficient>
|
|
</determinant>
|
|
</slaterdeterminant>
|
|
</determinantset>
|
|
</wavefunction>
|
|
</qmcsystem>
|