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qmcpack/labs/lab3_advanced_molecules/REFERENCE/GAMESS/DFT/B3LYP/H2O.B3LYP.wfs.xml

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<?xml version="1.0"?>
<qmcsystem>
<wavefunction id="psi0" target="e">
<determinantset name="LCAOBSet" type="MolecularOrbital" transform="yes" source="ion0">
<basisset name="LCAOBSet">
<atomicBasisSet name="Gaussian-G2" angular="cartesian" type="Gaussian" elementType="O" normalized="no">
<grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
<!-- Possible substitution O00 by a Slater-type orbital
<basisGroup rid="O00" n="0" l="0" type="Slater">
<radfunc exponent="1.13763" contraction="1.0"/>
</basisGroup>
-->
<basisGroup rid="O00" n="0" l="0" type="Gaussian">
<radfunc exponent="1.253460000000e-01" contraction="5.574095889400e-02"/>
<radfunc exponent="2.680220000000e-01" contraction="3.048477751890e-01"/>
<radfunc exponent="5.730980000000e-01" contraction="4.537516653790e-01"/>
<radfunc exponent="1.225429000000e+00" contraction="2.959257817680e-01"/>
<radfunc exponent="2.620277000000e+00" contraction="1.956698557000e-02"/>
<radfunc exponent="5.602818000000e+00" contraction="-1.286269051440e-01"/>
<radfunc exponent="1.198024500000e+01" contraction="1.202399113300e-02"/>
<radfunc exponent="2.561680100000e+01" contraction="4.069997000000e-04"/>
<radfunc exponent="5.477521600000e+01" contraction="-7.599994400000e-05"/>
</basisGroup>
<basisGroup rid="O10" n="1" l="0" type="Gaussian">
<radfunc exponent="1.686633000000e+00" contraction="1.000000000000e+00"/>
</basisGroup>
<basisGroup rid="O20" n="2" l="0" type="Gaussian">
<radfunc exponent="2.379970000000e-01" contraction="1.000000000000e+00"/>
</basisGroup>
<basisGroup rid="O31" n="3" l="1" type="Gaussian">
<radfunc exponent="8.359800000000e-02" contraction="4.495798060300e-02"/>
<radfunc exponent="1.670170000000e-01" contraction="1.501749352080e-01"/>
<radfunc exponent="3.336730000000e-01" contraction="2.559988895500e-01"/>
<radfunc exponent="6.666270000000e-01" contraction="2.818788783850e-01"/>
<radfunc exponent="1.331816000000e+00" contraction="2.428348952300e-01"/>
<radfunc exponent="2.660761000000e+00" contraction="1.611339304790e-01"/>
<radfunc exponent="5.315785000000e+00" contraction="8.230796448900e-02"/>
<radfunc exponent="1.062010800000e+01" contraction="3.989898278600e-02"/>
<radfunc exponent="2.121731800000e+01" contraction="4.678997981000e-03"/>
</basisGroup>
<basisGroup rid="O41" n="4" l="1" type="Gaussian">
<radfunc exponent="1.846960000000e-01" contraction="1.000000000000e+00"/>
</basisGroup>
<basisGroup rid="O51" n="5" l="1" type="Gaussian">
<radfunc exponent="6.006210000000e-01" contraction="1.000000000000e+00"/>
</basisGroup>
<basisGroup rid="O62" n="6" l="2" type="Gaussian">
<radfunc exponent="6.693400000000e-01" contraction="1.000000000000e+00"/>
</basisGroup>
<basisGroup rid="O72" n="7" l="2" type="Gaussian">
<radfunc exponent="2.404278000000e+00" contraction="1.000000000000e+00"/>
</basisGroup>
<basisGroup rid="O83" n="8" l="3" type="Gaussian">
<radfunc exponent="1.423104000000e+00" contraction="1.000000000000e+00"/>
</basisGroup>
</atomicBasisSet>
<atomicBasisSet name="Gaussian-G2" angular="cartesian" type="Gaussian" elementType="H" normalized="no">
<grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
<!-- Possible substitution H00 by a Slater-type orbital
<basisGroup rid="H00" n="0" l="0" type="Slater">
<radfunc exponent="1.47231" contraction="1.0"/>
</basisGroup>
-->
<basisGroup rid="H00" n="0" l="0" type="Gaussian">
<radfunc exponent="8.700887800000e+00" contraction="6.271822462700e-02"/>
<radfunc exponent="1.955520500000e+00" contraction="2.619585423470e-01"/>
<radfunc exponent="5.590436000000e-01" contraction="7.570104581320e-01"/>
</basisGroup>
<basisGroup rid="H10" n="1" l="0" type="Gaussian">
<radfunc exponent="1.649254000000e-01" contraction="1.000000000000e+00"/>
</basisGroup>
<basisGroup rid="H20" n="2" l="0" type="Gaussian">
<radfunc exponent="3.206250000000e-02" contraction="1.000000000000e+00"/>
</basisGroup>
<basisGroup rid="H31" n="3" l="1" type="Gaussian">
<radfunc exponent="7.900744000000e-01" contraction="1.000000000000e+00"/>
</basisGroup>
<basisGroup rid="H41" n="4" l="1" type="Gaussian">
<radfunc exponent="1.523514000000e-01" contraction="1.000000000000e+00"/>
</basisGroup>
<basisGroup rid="H52" n="5" l="2" type="Gaussian">
<radfunc exponent="8.838179000000e-01" contraction="1.000000000000e+00"/>
</basisGroup>
</atomicBasisSet>
</basisset>
<slaterdeterminant>
<determinant id="updet" size="4">
<occupation mode="ground"/>
<coefficient size="57" id="updetC">
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</coefficient>
</determinant>
<determinant id="downdet" size="4">
<occupation mode="ground"/>
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<jastrow name="J2" type="Two-Body" function="Bspline" print="yes">
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<jastrow name="J3" type="eeI" function="polynomial" source="ion0" print="yes">
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</wavefunction>
</qmcsystem>
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