mirror of https://github.com/QMCPACK/qmcpack.git
2425 lines
205 KiB
XML
2425 lines
205 KiB
XML
<?xml version="1.0"?>
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<qmcsystem>
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<wavefunction name="psi0" target="e">
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<sposet_collection type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes">
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<basisset name="LCAOBSet">
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<atomicBasisSet name="Gaussian-G2" angular="cartesian" type="Gaussian" elementType="Li" normalized="no">
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<grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
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<!-- Possible substitution Li00 by a Slater-type orbital
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<basisGroup rid="Li00" n="0" l="0" type="Slater">
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<radfunc exponent="0.285759" contraction="1.0"/>
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</basisGroup>
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-->
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<basisGroup rid="Li00" n="0" l="0" type="Gaussian">
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<radfunc exponent="1.865990000000e+00" contraction="5.887001375000e-03"/>
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<radfunc exponent="7.259950000000e-01" contraction="-5.775101349200e-02"/>
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<radfunc exponent="3.092510000000e-01" contraction="-1.117890261160e-01"/>
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<radfunc exponent="1.103130000000e-01" contraction="3.616050844790e-01"/>
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<radfunc exponent="4.887400000000e-02" contraction="-2.415540564320e-01"/>
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<radfunc exponent="2.176800000000e-02" contraction="1.027902240141e+00"/>
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</basisGroup>
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<!-- Possible substitution Li10 by a Slater-type orbital
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<basisGroup rid="Li10" n="1" l="0" type="Slater">
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<radfunc exponent="0.398107" contraction="1.0"/>
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</basisGroup>
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-->
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<basisGroup rid="Li10" n="1" l="0" type="Gaussian">
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<radfunc exponent="1.865990000000e+00" contraction="2.156799699500e-02"/>
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<radfunc exponent="7.259950000000e-01" contraction="-1.625389773560e-01"/>
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<radfunc exponent="3.092510000000e-01" contraction="2.309999680000e-04"/>
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<radfunc exponent="1.103130000000e-01" contraction="1.043029854690e-01"/>
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<radfunc exponent="4.887400000000e-02" contraction="2.112287705725e+00"/>
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<radfunc exponent="2.176800000000e-02" contraction="-1.974802724879e+00"/>
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</basisGroup>
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<!-- Possible substitution Li20 by a Slater-type orbital
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<basisGroup rid="Li20" n="2" l="0" type="Slater">
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<radfunc exponent="0.505825" contraction="1.0"/>
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</basisGroup>
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-->
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<basisGroup rid="Li20" n="2" l="0" type="Gaussian">
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<radfunc exponent="1.865990000000e+00" contraction="-3.084599532200e-02"/>
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<radfunc exponent="7.259950000000e-01" contraction="2.430369631420e-01"/>
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<radfunc exponent="3.092510000000e-01" contraction="3.043379538460e-01"/>
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<radfunc exponent="1.103130000000e-01" contraction="-3.800733423600e+00"/>
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<radfunc exponent="4.887400000000e-02" contraction="5.123010223070e+00"/>
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<radfunc exponent="2.176800000000e-02" contraction="-2.224755662605e+00"/>
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</basisGroup>
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<!-- Possible substitution Li30 by a Slater-type orbital
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<basisGroup rid="Li30" n="3" l="0" type="Slater">
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<radfunc exponent="0.630957" contraction="1.0"/>
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</basisGroup>
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-->
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<basisGroup rid="Li30" n="3" l="0" type="Gaussian">
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<radfunc exponent="1.865990000000e+00" contraction="3.002019472150e-01"/>
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<radfunc exponent="7.259950000000e-01" contraction="-2.168855618649e+00"/>
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<radfunc exponent="3.092510000000e-01" contraction="5.224023081457e+00"/>
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<radfunc exponent="1.103130000000e-01" contraction="-6.124128923191e+00"/>
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<radfunc exponent="4.887400000000e-02" contraction="4.531278203263e+00"/>
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<radfunc exponent="2.176800000000e-02" contraction="-1.488294738312e+00"/>
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</basisGroup>
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<basisGroup rid="Li40" n="4" l="0" type="Gaussian">
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<radfunc exponent="2.805000000000e-02" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="Li51" n="5" l="1" type="Gaussian">
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<radfunc exponent="1.534000000000e+00" contraction="3.800752555400e-02"/>
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<radfunc exponent="2.749000000000e-01" contraction="2.320250513320e-01"/>
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<radfunc exponent="7.362000000000e-02" contraction="8.346359869750e-01"/>
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</basisGroup>
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<basisGroup rid="Li61" n="6" l="1" type="Gaussian">
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<radfunc exponent="5.578000000000e-02" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="Li71" n="7" l="1" type="Gaussian">
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<radfunc exponent="2.050000000000e-02" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="Li82" n="8" l="2" type="Gaussian">
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<radfunc exponent="1.874000000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="Li92" n="9" l="2" type="Gaussian">
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<radfunc exponent="8.010000000000e-02" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="Li103" n="10" l="3" type="Gaussian">
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<radfunc exponent="1.829000000000e-01" 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="0.816582" 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="6.359201000000e+00" contraction="-4.942998658000e-03"/>
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<radfunc exponent="3.546637000000e+00" contraction="4.957898653500e-02"/>
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<radfunc exponent="1.493442000000e+00" contraction="3.717598990300e-02"/>
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<radfunc exponent="5.519480000000e-01" contraction="2.879079218080e-01"/>
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<radfunc exponent="2.072030000000e-01" contraction="9.542997408000e-03"/>
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<radfunc exponent="7.923400000000e-02" contraction="7.700837908540e-01"/>
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</basisGroup>
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<!-- Possible substitution H10 by a Slater-type orbital
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<basisGroup rid="H10" n="1" l="0" type="Slater">
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<radfunc exponent="1.36773" contraction="1.0"/>
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</basisGroup>
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-->
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<basisGroup rid="H10" n="1" l="0" type="Gaussian">
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<radfunc exponent="6.359201000000e+00" contraction="-1.667199976700e-02"/>
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<radfunc exponent="3.546637000000e+00" contraction="-5.773999919000e-03"/>
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<radfunc exponent="1.493442000000e+00" contraction="-2.279819968180e-01"/>
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<radfunc exponent="5.519480000000e-01" contraction="-2.856519960130e-01"/>
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<radfunc exponent="2.072030000000e-01" contraction="-1.071578985044e+00"/>
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<radfunc exponent="7.923400000000e-02" contraction="1.423766980129e+00"/>
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</basisGroup>
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<!-- Possible substitution H20 by a Slater-type orbital
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<basisGroup rid="H20" n="2" l="0" type="Slater">
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<radfunc exponent="2.01372" contraction="1.0"/>
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</basisGroup>
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-->
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<basisGroup rid="H20" n="2" l="0" type="Gaussian">
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<radfunc exponent="6.359201000000e+00" contraction="-1.888600587300e-02"/>
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<radfunc exponent="3.546637000000e+00" contraction="-5.885401830200e-02"/>
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<radfunc exponent="1.493442000000e+00" contraction="-5.569881732060e-01"/>
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<radfunc exponent="5.519480000000e-01" contraction="-1.084022337096e+00"/>
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<radfunc exponent="2.072030000000e-01" contraction="2.721525846308e+00"/>
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<radfunc exponent="7.923400000000e-02" contraction="-1.458091453420e+00"/>
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</basisGroup>
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<!-- Possible substitution H30 by a Slater-type orbital
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<basisGroup rid="H30" n="3" l="0" type="Slater">
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<radfunc exponent="2.75423" contraction="1.0"/>
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</basisGroup>
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-->
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<basisGroup rid="H30" n="3" l="0" type="Gaussian">
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<radfunc exponent="6.359201000000e+00" contraction="-8.199899794700e-02"/>
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<radfunc exponent="3.546637000000e+00" contraction="-6.945999826100e-02"/>
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<radfunc exponent="1.493442000000e+00" contraction="-2.075554948033e+00"/>
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<radfunc exponent="5.519480000000e-01" contraction="4.125179896716e+00"/>
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<radfunc exponent="2.072030000000e-01" contraction="-3.407590914682e+00"/>
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<radfunc exponent="7.923400000000e-02" contraction="1.264872968331e+00"/>
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</basisGroup>
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<basisGroup rid="H40" n="4" l="0" type="Gaussian">
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<radfunc exponent="1.027000000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="H51" n="5" l="1" type="Gaussian">
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<radfunc exponent="2.292000000000e+00" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="H61" n="6" l="1" type="Gaussian">
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<radfunc exponent="8.380000000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="H71" n="7" l="1" type="Gaussian">
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<radfunc exponent="2.920000000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="H82" n="8" l="2" type="Gaussian">
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<radfunc exponent="2.062000000000e+00" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="H92" n="9" l="2" type="Gaussian">
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<radfunc exponent="6.620000000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="H103" n="10" l="3" type="Gaussian">
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<radfunc exponent="1.397000000000e+00" contraction="1.000000000000e+00"/>
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</basisGroup>
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</atomicBasisSet>
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</basisset>
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<sposet name="spo-up" size="1">
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<occupation mode="ground"/>
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<coefficient size="62" id="updetC">
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6.56805000000000e-01 1.71299000000000e-01 2.18040000000000e-02 6.06600000000000e-03
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-3.92641000000000e-01 0.00000000000000e+00 0.00000000000000e+00 3.84088000000000e-01
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0.00000000000000e+00 0.00000000000000e+00 -1.84227000000000e-01 0.00000000000000e+00
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0.00000000000000e+00 3.97480000000000e-02 -1.84580000000000e-02 -1.84580000000000e-02
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3.69160000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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-1.18200000000000e-02 -1.18200000000000e-02 2.36390000000000e-02 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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1.50060000000000e-02 0.00000000000000e+00 -1.00670000000000e-02 0.00000000000000e+00
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|
-1.00670000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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|
7.66859000000000e-01 -1.41144000000000e-01 2.10640000000000e-02 -9.78900000000000e-03
|
|
-1.41006000000000e-01 0.00000000000000e+00 0.00000000000000e+00 -5.44000000000000e-04
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|
0.00000000000000e+00 0.00000000000000e+00 -6.31600000000000e-03 0.00000000000000e+00
|
|
0.00000000000000e+00 1.97800000000000e-03 1.91000000000000e-04 1.91000000000000e-04
|
|
-3.81000000000000e-04 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
-1.52400000000000e-03 -1.52400000000000e-03 3.04900000000000e-03 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
-6.79000000000000e-04 0.00000000000000e+00 4.56000000000000e-04 0.00000000000000e+00
|
|
4.56000000000000e-04 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
8.01376000000000e-01 -1.65796000000000e-01 1.09080000000000e-02 1.57000000000000e-04
|
|
-1.60831000000000e-01 0.00000000000000e+00 0.00000000000000e+00 -2.41270000000000e-01
|
|
0.00000000000000e+00 0.00000000000000e+00 -5.53200000000000e-02 0.00000000000000e+00
|
|
0.00000000000000e+00 -5.08870000000000e-01 -3.67000000000000e-04 -3.67000000000000e-04
|
|
7.34000000000000e-04 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
4.59000000000000e-04 4.59000000000000e-04 -9.19000000000000e-04 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
-3.10600000000000e-03 0.00000000000000e+00 2.08400000000000e-03 0.00000000000000e+00
|
|
2.08400000000000e-03 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
6.86390000000000e-02 9.46760000000000e-02 8.95600000000000e-03 7.86000000000000e-04
|
|
-2.39300000000000e-02 0.00000000000000e+00 0.00000000000000e+00 -5.49000000000000e-04
|
|
0.00000000000000e+00 0.00000000000000e+00 2.81900000000000e-03 0.00000000000000e+00
|
|
0.00000000000000e+00 -9.73700000000000e-03 9.60000000000000e-05 9.60000000000000e-05
|
|
-1.92000000000000e-04 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
-5.58000000000000e-04 -5.58000000000000e-04 1.11600000000000e-03 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
-1.34000000000000e-04 0.00000000000000e+00 9.00000000000000e-05 0.00000000000000e+00
|
|
9.00000000000000e-05 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 2.56028000000000e-01 0.00000000000000e+00
|
|
0.00000000000000e+00 -3.28747000000000e-01 0.00000000000000e+00 0.00000000000000e+00
|
|
1.08927900000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 1.57020000000000e-02
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 -1.07717000000000e-01 0.00000000000000e+00 2.67700000000000e-03
|
|
0.00000000000000e+00 1.19700000000000e-03 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 -4.78800000000000e-03 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 1.68100000000000e-03 0.00000000000000e+00
|
|
0.00000000000000e+00 -3.68900000000000e-03 0.00000000000000e+00 0.00000000000000e+00
|
|
2.15230000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 -3.24000000000000e-04
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 1.12600000000000e-03 0.00000000000000e+00 2.19000000000000e-04
|
|
0.00000000000000e+00 9.80000000000000e-05 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 -3.91000000000000e-04 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 2.56028000000000e-01 0.00000000000000e+00 0.00000000000000e+00
|
|
-3.28747000000000e-01 0.00000000000000e+00 0.00000000000000e+00 1.08927900000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 1.57020000000000e-02 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
-1.07717000000000e-01 0.00000000000000e+00 2.67700000000000e-03 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 1.19700000000000e-03
|
|
0.00000000000000e+00 -4.78800000000000e-03 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 1.68100000000000e-03 0.00000000000000e+00 0.00000000000000e+00
|
|
-3.68900000000000e-03 0.00000000000000e+00 0.00000000000000e+00 2.15230000000000e-02
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 -3.24000000000000e-04 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
1.12600000000000e-03 0.00000000000000e+00 2.19000000000000e-04 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 9.80000000000000e-05
|
|
0.00000000000000e+00 -3.91000000000000e-04 0.00000000000000e+00 0.00000000000000e+00
|
|
-5.46272000000000e-01 3.76839000000000e-01 1.21680000000000e-02 -3.93400000000000e-03
|
|
-1.01780000000000e-02 0.00000000000000e+00 0.00000000000000e+00 1.68912000000000e-01
|
|
0.00000000000000e+00 0.00000000000000e+00 5.52990000000000e-01 0.00000000000000e+00
|
|
0.00000000000000e+00 -1.26256500000000e+00 -1.39720000000000e-02 -1.39720000000000e-02
|
|
2.79440000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
-1.14377000000000e-01 -1.14377000000000e-01 2.28753000000000e-01 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
4.27080000000000e-02 0.00000000000000e+00 -2.86500000000000e-02 0.00000000000000e+00
|
|
-2.86500000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
1.56038400000000e+00 4.06198000000000e-01 1.15703000000000e-01 -9.56800000000000e-03
|
|
-1.47725200000000e+00 0.00000000000000e+00 0.00000000000000e+00 1.18300000000000e-03
|
|
0.00000000000000e+00 0.00000000000000e+00 -8.57700000000000e-03 0.00000000000000e+00
|
|
0.00000000000000e+00 3.51480000000000e-02 2.69000000000000e-04 2.69000000000000e-04
|
|
-5.38000000000000e-04 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
-1.04500000000000e-03 -1.04500000000000e-03 2.09000000000000e-03 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
1.51000000000000e-04 0.00000000000000e+00 -1.01000000000000e-04 0.00000000000000e+00
|
|
-1.01000000000000e-04 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
-2.58566000000000e-01 8.95774000000000e-01 2.13491000000000e-01 2.45000000000000e-02
|
|
6.75035000000000e-01 0.00000000000000e+00 0.00000000000000e+00 -1.92469000000000e-01
|
|
0.00000000000000e+00 0.00000000000000e+00 -2.68977000000000e-01 0.00000000000000e+00
|
|
0.00000000000000e+00 5.86357000000000e-01 1.91640000000000e-02 1.91640000000000e-02
|
|
-3.83280000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
-8.32230000000000e-02 -8.32230000000000e-02 1.66446000000000e-01 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
-7.13700000000000e-03 0.00000000000000e+00 4.78800000000000e-03 0.00000000000000e+00
|
|
4.78800000000000e-03 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
-4.68229000000000e-01 -1.66393000000000e-01 -1.17290000000000e-02 2.87800000000000e-03
|
|
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0.00000000000000e+00 2.66350000000000e-02 0.00000000000000e+00 1.46205000000000e-01
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3.28765000000000e-01 0.00000000000000e+00 0.00000000000000e+00 -2.87520000000000e-02
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2.66350000000000e-02 0.00000000000000e+00 1.46205000000000e-01 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 1.23205300000000e+00 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
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-7.79883000000000e-01 0.00000000000000e+00 -2.82340000000000e-02 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 -1.26270000000000e-02
|
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0.00000000000000e+00 5.05070000000000e-02 0.00000000000000e+00 0.00000000000000e+00
|
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-2.44323600000000e+00 4.13886000000000e-01 -7.40948000000000e-01 3.40530000000000e-02
|
|
2.88512300000000e+00 0.00000000000000e+00 0.00000000000000e+00 2.63491400000000e+00
|
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0.00000000000000e+00 0.00000000000000e+00 -2.00028800000000e+00 0.00000000000000e+00
|
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0.00000000000000e+00 1.61037000000000e-01 -2.89639000000000e-01 -2.89639000000000e-01
|
|
5.79278000000000e-01 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
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5.14380000000000e-02 5.14380000000000e-02 -1.02877000000000e-01 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
9.35350000000000e-02 0.00000000000000e+00 -6.27450000000000e-02 0.00000000000000e+00
|
|
-6.27450000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
6.30763000000000e-01 6.63065000000000e-01 -1.97297000000000e-01 4.59180000000000e-02
|
|
-1.71878000000000e+00 0.00000000000000e+00 0.00000000000000e+00 6.13105000000000e-01
|
|
0.00000000000000e+00 0.00000000000000e+00 -8.47916000000000e-01 0.00000000000000e+00
|
|
0.00000000000000e+00 1.27324600000000e+00 -6.09956000000000e-01 -6.09956000000000e-01
|
|
1.21991100000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
4.17945000000000e-01 4.17945000000000e-01 -8.35890000000000e-01 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
7.73330000000000e-02 0.00000000000000e+00 -5.18770000000000e-02 0.00000000000000e+00
|
|
-5.18770000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
</coefficient>
|
|
</sposet>
|
|
<sposet name="spo-dn" size="1">
|
|
<occupation mode="ground"/>
|
|
<coefficient size="62" id="downdetC">
|
|
6.56805000000000e-01 1.71299000000000e-01 2.18040000000000e-02 6.06600000000000e-03
|
|
-3.92641000000000e-01 0.00000000000000e+00 0.00000000000000e+00 3.84088000000000e-01
|
|
0.00000000000000e+00 0.00000000000000e+00 -1.84227000000000e-01 0.00000000000000e+00
|
|
0.00000000000000e+00 3.97480000000000e-02 -1.84580000000000e-02 -1.84580000000000e-02
|
|
3.69160000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
-1.18200000000000e-02 -1.18200000000000e-02 2.36390000000000e-02 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
1.50060000000000e-02 0.00000000000000e+00 -1.00670000000000e-02 0.00000000000000e+00
|
|
-1.00670000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
7.66859000000000e-01 -1.41144000000000e-01 2.10640000000000e-02 -9.78900000000000e-03
|
|
-1.41006000000000e-01 0.00000000000000e+00 0.00000000000000e+00 -5.44000000000000e-04
|
|
0.00000000000000e+00 0.00000000000000e+00 -6.31600000000000e-03 0.00000000000000e+00
|
|
0.00000000000000e+00 1.97800000000000e-03 1.91000000000000e-04 1.91000000000000e-04
|
|
-3.81000000000000e-04 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
-1.52400000000000e-03 -1.52400000000000e-03 3.04900000000000e-03 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
-6.79000000000000e-04 0.00000000000000e+00 4.56000000000000e-04 0.00000000000000e+00
|
|
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|
|
8.01376000000000e-01 -1.65796000000000e-01 1.09080000000000e-02 1.57000000000000e-04
|
|
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|
|
7.34000000000000e-04 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
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4.59000000000000e-04 4.59000000000000e-04 -9.19000000000000e-04 0.00000000000000e+00
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|
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6.86390000000000e-02 9.46760000000000e-02 8.95600000000000e-03 7.86000000000000e-04
|
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|
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0.00000000000000e+00 0.00000000000000e+00 2.81900000000000e-03 0.00000000000000e+00
|
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0.00000000000000e+00 -9.73700000000000e-03 9.60000000000000e-05 9.60000000000000e-05
|
|
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|
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-5.58000000000000e-04 -5.58000000000000e-04 1.11600000000000e-03 0.00000000000000e+00
|
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
-1.34000000000000e-04 0.00000000000000e+00 9.00000000000000e-05 0.00000000000000e+00
|
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9.00000000000000e-05 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 2.56028000000000e-01 0.00000000000000e+00
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0.00000000000000e+00 -3.28747000000000e-01 0.00000000000000e+00 0.00000000000000e+00
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1.08927900000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 1.57020000000000e-02
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0.00000000000000e+00 -1.07717000000000e-01 0.00000000000000e+00 2.67700000000000e-03
|
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0.00000000000000e+00 1.19700000000000e-03 0.00000000000000e+00 0.00000000000000e+00
|
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0.00000000000000e+00 0.00000000000000e+00 -4.78800000000000e-03 0.00000000000000e+00
|
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 -8.47916000000000e-01 0.00000000000000e+00
|
|
0.00000000000000e+00 1.27324600000000e+00 -6.09956000000000e-01 -6.09956000000000e-01
|
|
1.21991100000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
4.17945000000000e-01 4.17945000000000e-01 -8.35890000000000e-01 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
7.73330000000000e-02 0.00000000000000e+00 -5.18770000000000e-02 0.00000000000000e+00
|
|
-5.18770000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
</coefficient>
|
|
</sposet>
|
|
</sposet_collection>
|
|
<determinantset>
|
|
<slaterdeterminant>
|
|
<determinant sposet="spo-up"/>
|
|
<determinant sposet="spo-dn"/>
|
|
</slaterdeterminant>
|
|
</determinantset>
|
|
<jastrow name="J2" type="Two-Body" function="Bspline" print="yes">
|
|
<correlation rcut="10" size="10" speciesA="u" speciesB="d">
|
|
<coefficients id="ud" type="Array"> 0.7699329793 0.43502574 0.1733312696 -0.02206958708 -0.1648464235 -0.2590264076 -0.3041364683 -0.2960830346 -0.2347311208 -0.1288099232</coefficients>
|
|
</correlation>
|
|
</jastrow>
|
|
<jastrow name="J1" type="One-Body" function="Bspline" source="ion0" print="yes">
|
|
<correlation rcut="10" size="10" cusp="0" elementType="Li">
|
|
<coefficients id="eLi" type="Array"> -0.01237940691 -0.06762617874 -0.03414520714 -0.02513824064 -0.0007002428662 0.02397094156 0.02166874029 0.005014672865 -0.02057206437 -0.0211347053</coefficients>
|
|
</correlation>
|
|
<correlation rcut="10" size="10" cusp="0" elementType="H">
|
|
<coefficients id="eH" type="Array"> -0.3058396186 -0.2508160605 -0.1263122868 -0.01196314582 0.09287892255 0.1463438263 0.1884320273 0.1348411291 0.0218866457 0.003141661141</coefficients>
|
|
</correlation>
|
|
</jastrow>
|
|
</wavefunction>
|
|
</qmcsystem>
|