mirror of https://github.com/QMCPACK/qmcpack.git
1955 lines
168 KiB
XML
1955 lines
168 KiB
XML
<?xml version="1.0"?>
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<qmcsystem>
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<wavefunction id="psi0" target="e">
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<determinantset name="LCAOBSet" type="MolecularOrbital" transform="yes" source="ion0">
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<basisset name="LCAOBSet">
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<atomicBasisSet name="Gaussian-G2" angular="cartesian" type="Gaussian" elementType="O" normalized="no">
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<grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
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<!-- Possible substitution O00 by a Slater-type orbital
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<basisGroup rid="O00" n="0" l="0" type="Slater">
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<radfunc exponent="1.13763" contraction="1.0"/>
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</basisGroup>
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-->
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<basisGroup rid="O00" n="0" l="0" type="Gaussian">
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<radfunc exponent="1.253460000000e-01" contraction="5.574095889400e-02"/>
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<radfunc exponent="2.680220000000e-01" contraction="3.048477751890e-01"/>
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<radfunc exponent="5.730980000000e-01" contraction="4.537516653790e-01"/>
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<radfunc exponent="1.225429000000e+00" contraction="2.959257817680e-01"/>
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<radfunc exponent="2.620277000000e+00" contraction="1.956698557000e-02"/>
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<radfunc exponent="5.602818000000e+00" contraction="-1.286269051440e-01"/>
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<radfunc exponent="1.198024500000e+01" contraction="1.202399113300e-02"/>
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<radfunc exponent="2.561680100000e+01" contraction="4.069997000000e-04"/>
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<radfunc exponent="5.477521600000e+01" contraction="-7.599994400000e-05"/>
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</basisGroup>
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<basisGroup rid="O10" n="1" l="0" type="Gaussian">
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<radfunc exponent="1.686633000000e+00" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="O20" n="2" l="0" type="Gaussian">
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<radfunc exponent="2.379970000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="O31" n="3" l="1" type="Gaussian">
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<radfunc exponent="8.359800000000e-02" contraction="4.495798060300e-02"/>
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<radfunc exponent="1.670170000000e-01" contraction="1.501749352080e-01"/>
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<radfunc exponent="3.336730000000e-01" contraction="2.559988895500e-01"/>
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<radfunc exponent="6.666270000000e-01" contraction="2.818788783850e-01"/>
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<radfunc exponent="1.331816000000e+00" contraction="2.428348952300e-01"/>
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<radfunc exponent="2.660761000000e+00" contraction="1.611339304790e-01"/>
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<radfunc exponent="5.315785000000e+00" contraction="8.230796448900e-02"/>
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<radfunc exponent="1.062010800000e+01" contraction="3.989898278600e-02"/>
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<radfunc exponent="2.121731800000e+01" contraction="4.678997981000e-03"/>
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</basisGroup>
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<basisGroup rid="O41" n="4" l="1" type="Gaussian">
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<radfunc exponent="1.846960000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="O51" n="5" l="1" type="Gaussian">
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<radfunc exponent="6.006210000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="O62" n="6" l="2" type="Gaussian">
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<radfunc exponent="6.693400000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="O72" n="7" l="2" type="Gaussian">
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<radfunc exponent="2.404278000000e+00" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="O83" n="8" l="3" type="Gaussian">
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<radfunc exponent="1.423104000000e+00" contraction="1.000000000000e+00"/>
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</basisGroup>
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</atomicBasisSet>
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<atomicBasisSet name="Gaussian-G2" angular="cartesian" type="Gaussian" elementType="H" normalized="no">
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<grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
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<!-- Possible substitution H00 by a Slater-type orbital
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<basisGroup rid="H00" n="0" l="0" type="Slater">
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<radfunc exponent="1.47231" contraction="1.0"/>
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</basisGroup>
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-->
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<basisGroup rid="H00" n="0" l="0" type="Gaussian">
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<radfunc exponent="8.700887800000e+00" contraction="6.271822462700e-02"/>
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<radfunc exponent="1.955520500000e+00" contraction="2.619585423470e-01"/>
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<radfunc exponent="5.590436000000e-01" contraction="7.570104581320e-01"/>
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</basisGroup>
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<basisGroup rid="H10" n="1" l="0" type="Gaussian">
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<radfunc exponent="1.649254000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="H20" n="2" l="0" type="Gaussian">
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<radfunc exponent="3.206250000000e-02" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="H31" n="3" l="1" type="Gaussian">
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<radfunc exponent="7.900744000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="H41" n="4" l="1" type="Gaussian">
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<radfunc exponent="1.523514000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="H52" n="5" l="2" type="Gaussian">
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<radfunc exponent="8.838179000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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</atomicBasisSet>
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</basisset>
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<slaterdeterminant>
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<determinant id="updet" size="4">
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<occupation mode="ground"/>
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<coefficient size="57" id="updetC">
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8.56319000000000e-01 -1.06750000000000e-02 -9.24550000000000e-02 0.00000000000000e+00
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0.00000000000000e+00 1.26393000000000e-01 0.00000000000000e+00 0.00000000000000e+00
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-3.68840000000000e-02 0.00000000000000e+00 0.00000000000000e+00 -2.07730000000000e-02
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-1.12000000000000e-04 9.06000000000000e-04 -7.94000000000000e-04 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 -3.51300000000000e-03 2.29100000000000e-03
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1.22100000000000e-03 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 -1.63400000000000e-03 0.00000000000000e+00
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-1.81900000000000e-03 0.00000000000000e+00 4.01100000000000e-03 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 1.52778000000000e-01 3.87120000000000e-02
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-8.84000000000000e-04 0.00000000000000e+00 2.80600000000000e-02 -1.68630000000000e-02
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0.00000000000000e+00 1.07410000000000e-02 -6.63300000000000e-03 -3.92300000000000e-03
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4.72700000000000e-03 -8.04000000000000e-04 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 -2.80600000000000e-02 -1.68630000000000e-02 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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7.47817000000000e-01 0.00000000000000e+00 0.00000000000000e+00 -1.10323000000000e-01
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0.00000000000000e+00 0.00000000000000e+00 -3.03570000000000e-02 0.00000000000000e+00
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0.00000000000000e+00 1.88710000000000e-02 0.00000000000000e+00 0.00000000000000e+00
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5.02700000000000e-03 -3.35700000000000e-03 0.00000000000000e+00 0.00000000000000e+00
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1.15600000000000e-03 1.53544000000000e-01 5.97460000000000e-02 -5.31900000000000e-03
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1.34530000000000e-01 -1.18064400000000e+00 -1.05280700000000e+00 -3.13060000000000e-02
|
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0.00000000000000e+00 4.67718000000000e-01 1.51933000000000e-01 0.00000000000000e+00
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1.90531000000000e-01 3.04148000000000e-01 -1.42426000000000e-01 -2.76600000000000e-02
|
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|
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0.00000000000000e+00 9.23560000000000e-02 0.00000000000000e+00 0.00000000000000e+00
|
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|
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0.00000000000000e+00 0.00000000000000e+00 -2.44081000000000e-01 1.62303000000000e-01
|
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8.17780000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
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0.00000000000000e+00 0.00000000000000e+00 -1.92492000000000e-01 0.00000000000000e+00
|
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-1.80935000000000e-01 0.00000000000000e+00 4.39190000000000e-01 0.00000000000000e+00
|
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0.00000000000000e+00 0.00000000000000e+00 -9.00582000000000e-01 6.42306000000000e-01
|
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-2.74190000000000e-02 0.00000000000000e+00 -7.87438000000000e-01 6.93741000000000e-01
|
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0.00000000000000e+00 2.76080000000000e-01 -1.14118000000000e-01 2.65321000000000e-01
|
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-1.84865000000000e-01 -8.04570000000000e-02 0.00000000000000e+00 0.00000000000000e+00
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4.31949000000000e-01 -9.00582000000000e-01 6.42306000000000e-01 -2.74190000000000e-02
|
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0.00000000000000e+00 7.87438000000000e-01 6.93741000000000e-01 0.00000000000000e+00
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-2.76080000000000e-01 -1.14118000000000e-01 2.65321000000000e-01 -1.84865000000000e-01
|
|
-8.04570000000000e-02 0.00000000000000e+00 0.00000000000000e+00 -4.31949000000000e-01
|
|
</coefficient>
|
|
</determinant>
|
|
<determinant id="downdet" size="4">
|
|
<occupation mode="ground"/>
|
|
<coefficient size="57" id="downdetC">
|
|
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|
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-1.12000000000000e-04 9.06000000000000e-04 -7.94000000000000e-04 0.00000000000000e+00
|
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0.00000000000000e+00 0.00000000000000e+00 -3.51300000000000e-03 2.29100000000000e-03
|
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1.22100000000000e-03 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
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0.00000000000000e+00 0.00000000000000e+00 -1.63400000000000e-03 0.00000000000000e+00
|
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|
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|
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|
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|
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|
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|
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