mirror of https://github.com/QMCPACK/qmcpack.git
445 lines
35 KiB
XML
445 lines
35 KiB
XML
<?xml version="1.0"?>
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<qmcsystem>
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<wavefunction id="psi0" target="e">
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<sposet_collection 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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<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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</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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<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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0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 9.35677000000000e-01
|
|
0.00000000000000e+00 0.00000000000000e+00 7.75900000000000e-03 0.00000000000000e+00
|
|
0.00000000000000e+00 5.85900000000000e-03 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
1.69050000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 5.01800000000000e-03 0.00000000000000e+00
|
|
-3.53400000000000e-03 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 3.29700000000000e-03 0.00000000000000e+00 1.44500000000000e-03
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 2.54780000000000e-02 0.00000000000000e+00 0.00000000000000e+00
|
|
3.28770000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 5.33000000000000e-03 -3.45700000000000e-03
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
2.54780000000000e-02 0.00000000000000e+00 0.00000000000000e+00 3.28770000000000e-02
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 -5.33000000000000e-03 -3.45700000000000e-03 0.00000000000000e+00
|
|
</coefficient>
|
|
</sposet>
|
|
<sposet name="spo-dn" size="8">
|
|
<occupation mode="ground"/>
|
|
<coefficient size="8" id="downdetC">
|
|
8.56319000000000e-01 -1.06750000000000e-02 -9.24550000000000e-02 0.00000000000000e+00
|
|
0.00000000000000e+00 1.26393000000000e-01 0.00000000000000e+00 0.00000000000000e+00
|
|
-3.68840000000000e-02 0.00000000000000e+00 0.00000000000000e+00 -2.07730000000000e-02
|
|
-1.12000000000000e-04 9.06000000000000e-04 -7.94000000000000e-04 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 -3.51300000000000e-03 2.29100000000000e-03
|
|
1.22100000000000e-03 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 -1.63400000000000e-03 0.00000000000000e+00
|
|
-1.81900000000000e-03 0.00000000000000e+00 4.01100000000000e-03 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 1.52778000000000e-01 3.87120000000000e-02
|
|
-8.84000000000000e-04 0.00000000000000e+00 2.80600000000000e-02 -1.68630000000000e-02
|
|
0.00000000000000e+00 1.07410000000000e-02 -6.63300000000000e-03 -3.92300000000000e-03
|
|
4.72700000000000e-03 -8.04000000000000e-04 0.00000000000000e+00 0.00000000000000e+00
|
|
-5.74000000000000e-03 1.52778000000000e-01 3.87120000000000e-02 -8.84000000000000e-04
|
|
0.00000000000000e+00 -2.80600000000000e-02 -1.68630000000000e-02 0.00000000000000e+00
|
|
-1.07410000000000e-02 -6.63300000000000e-03 -3.92300000000000e-03 4.72700000000000e-03
|
|
-8.04000000000000e-04 0.00000000000000e+00 0.00000000000000e+00 5.74000000000000e-03
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
7.47817000000000e-01 0.00000000000000e+00 0.00000000000000e+00 -1.10323000000000e-01
|
|
0.00000000000000e+00 0.00000000000000e+00 -3.03570000000000e-02 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 1.88710000000000e-02 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 1.26310000000000e-02
|
|
0.00000000000000e+00 1.89700000000000e-03 0.00000000000000e+00 -4.72700000000000e-03
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
2.18100000000000e-03 0.00000000000000e+00 -2.54677000000000e-01 -1.88717000000000e-01
|
|
9.47200000000000e-03 0.00000000000000e+00 -2.05620000000000e-02 2.86250000000000e-02
|
|
0.00000000000000e+00 -3.03230000000000e-02 1.57960000000000e-02 4.73200000000000e-03
|
|
-1.73700000000000e-03 -2.99500000000000e-03 0.00000000000000e+00 0.00000000000000e+00
|
|
8.06300000000000e-03 2.54677000000000e-01 1.88717000000000e-01 -9.47200000000000e-03
|
|
0.00000000000000e+00 -2.05620000000000e-02 -2.86250000000000e-02 0.00000000000000e+00
|
|
-3.03230000000000e-02 -1.57960000000000e-02 -4.73200000000000e-03 1.73700000000000e-03
|
|
2.99500000000000e-03 0.00000000000000e+00 0.00000000000000e+00 8.06300000000000e-03
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
-3.13461000000000e-01 -6.47200000000000e-03 -8.91190000000000e-02 0.00000000000000e+00
|
|
0.00000000000000e+00 8.21106000000000e-01 0.00000000000000e+00 0.00000000000000e+00
|
|
-1.40520000000000e-02 0.00000000000000e+00 0.00000000000000e+00 -4.97000000000000e-03
|
|
-1.52220000000000e-02 -1.27600000000000e-03 1.64980000000000e-02 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 -5.54200000000000e-03 1.97000000000000e-04
|
|
5.34500000000000e-03 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 -7.78000000000000e-04 0.00000000000000e+00
|
|
-3.77600000000000e-03 0.00000000000000e+00 4.81900000000000e-03 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 1.53544000000000e-01 5.97460000000000e-02
|
|
-5.31900000000000e-03 0.00000000000000e+00 1.93320000000000e-02 8.76800000000000e-03
|
|
0.00000000000000e+00 1.12700000000000e-03 2.31090000000000e-02 -1.67000000000000e-03
|
|
5.02700000000000e-03 -3.35700000000000e-03 0.00000000000000e+00 0.00000000000000e+00
|
|
1.15600000000000e-03 1.53544000000000e-01 5.97460000000000e-02 -5.31900000000000e-03
|
|
0.00000000000000e+00 -1.93320000000000e-02 8.76800000000000e-03 0.00000000000000e+00
|
|
-1.12700000000000e-03 2.31090000000000e-02 -1.67000000000000e-03 5.02700000000000e-03
|
|
-3.35700000000000e-03 0.00000000000000e+00 0.00000000000000e+00 -1.15600000000000e-03
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 9.35677000000000e-01
|
|
0.00000000000000e+00 0.00000000000000e+00 7.75900000000000e-03 0.00000000000000e+00
|
|
0.00000000000000e+00 5.85900000000000e-03 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
1.69050000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 5.01800000000000e-03 0.00000000000000e+00
|
|
-3.53400000000000e-03 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 3.29700000000000e-03 0.00000000000000e+00 1.44500000000000e-03
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 2.54780000000000e-02 0.00000000000000e+00 0.00000000000000e+00
|
|
3.28770000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 5.33000000000000e-03 -3.45700000000000e-03
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
2.54780000000000e-02 0.00000000000000e+00 0.00000000000000e+00 3.28770000000000e-02
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 -5.33000000000000e-03 -3.45700000000000e-03 0.00000000000000e+00
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
8.56319000000000e-01 -1.06750000000000e-02 -9.24550000000000e-02 0.00000000000000e+00
|
|
0.00000000000000e+00 1.26393000000000e-01 0.00000000000000e+00 0.00000000000000e+00
|
|
-3.68840000000000e-02 0.00000000000000e+00 0.00000000000000e+00 -2.07730000000000e-02
|
|
-1.12000000000000e-04 9.06000000000000e-04 -7.94000000000000e-04 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 -3.51300000000000e-03 2.29100000000000e-03
|
|
1.22100000000000e-03 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 -1.63400000000000e-03 0.00000000000000e+00
|
|
-1.81900000000000e-03 0.00000000000000e+00 4.01100000000000e-03 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 1.52778000000000e-01 3.87120000000000e-02
|
|
-8.84000000000000e-04 0.00000000000000e+00 2.80600000000000e-02 -1.68630000000000e-02
|
|
0.00000000000000e+00 1.07410000000000e-02 -6.63300000000000e-03 -3.92300000000000e-03
|
|
4.72700000000000e-03 -8.04000000000000e-04 0.00000000000000e+00 0.00000000000000e+00
|
|
-5.74000000000000e-03 1.52778000000000e-01 3.87120000000000e-02 -8.84000000000000e-04
|
|
0.00000000000000e+00 -2.80600000000000e-02 -1.68630000000000e-02 0.00000000000000e+00
|
|
-1.07410000000000e-02 -6.63300000000000e-03 -3.92300000000000e-03 4.72700000000000e-03
|
|
-8.04000000000000e-04 0.00000000000000e+00 0.00000000000000e+00 5.74000000000000e-03
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
7.47817000000000e-01 0.00000000000000e+00 0.00000000000000e+00 -1.10323000000000e-01
|
|
0.00000000000000e+00 0.00000000000000e+00 -3.03570000000000e-02 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 1.88710000000000e-02 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 1.26310000000000e-02
|
|
0.00000000000000e+00 1.89700000000000e-03 0.00000000000000e+00 -4.72700000000000e-03
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
2.18100000000000e-03 0.00000000000000e+00 -2.54677000000000e-01 -1.88717000000000e-01
|
|
9.47200000000000e-03 0.00000000000000e+00 -2.05620000000000e-02 2.86250000000000e-02
|
|
0.00000000000000e+00 -3.03230000000000e-02 1.57960000000000e-02 4.73200000000000e-03
|
|
-1.73700000000000e-03 -2.99500000000000e-03 0.00000000000000e+00 0.00000000000000e+00
|
|
8.06300000000000e-03 2.54677000000000e-01 1.88717000000000e-01 -9.47200000000000e-03
|
|
0.00000000000000e+00 -2.05620000000000e-02 -2.86250000000000e-02 0.00000000000000e+00
|
|
-3.03230000000000e-02 -1.57960000000000e-02 -4.73200000000000e-03 1.73700000000000e-03
|
|
2.99500000000000e-03 0.00000000000000e+00 0.00000000000000e+00 8.06300000000000e-03
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
-3.13461000000000e-01 -6.47200000000000e-03 -8.91190000000000e-02 0.00000000000000e+00
|
|
0.00000000000000e+00 8.21106000000000e-01 0.00000000000000e+00 0.00000000000000e+00
|
|
-1.40520000000000e-02 0.00000000000000e+00 0.00000000000000e+00 -4.97000000000000e-03
|
|
-1.52220000000000e-02 -1.27600000000000e-03 1.64980000000000e-02 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 -5.54200000000000e-03 1.97000000000000e-04
|
|
5.34500000000000e-03 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 -7.78000000000000e-04 0.00000000000000e+00
|
|
-3.77600000000000e-03 0.00000000000000e+00 4.81900000000000e-03 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 1.53544000000000e-01 5.97460000000000e-02
|
|
-5.31900000000000e-03 0.00000000000000e+00 1.93320000000000e-02 8.76800000000000e-03
|
|
0.00000000000000e+00 1.12700000000000e-03 2.31090000000000e-02 -1.67000000000000e-03
|
|
5.02700000000000e-03 -3.35700000000000e-03 0.00000000000000e+00 0.00000000000000e+00
|
|
1.15600000000000e-03 1.53544000000000e-01 5.97460000000000e-02 -5.31900000000000e-03
|
|
0.00000000000000e+00 -1.93320000000000e-02 8.76800000000000e-03 0.00000000000000e+00
|
|
-1.12700000000000e-03 2.31090000000000e-02 -1.67000000000000e-03 5.02700000000000e-03
|
|
-3.35700000000000e-03 0.00000000000000e+00 0.00000000000000e+00 -1.15600000000000e-03
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 9.35677000000000e-01
|
|
0.00000000000000e+00 0.00000000000000e+00 7.75900000000000e-03 0.00000000000000e+00
|
|
0.00000000000000e+00 5.85900000000000e-03 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
1.69050000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 5.01800000000000e-03 0.00000000000000e+00
|
|
-3.53400000000000e-03 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 3.29700000000000e-03 0.00000000000000e+00 1.44500000000000e-03
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 2.54780000000000e-02 0.00000000000000e+00 0.00000000000000e+00
|
|
3.28770000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 5.33000000000000e-03 -3.45700000000000e-03
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
2.54780000000000e-02 0.00000000000000e+00 0.00000000000000e+00 3.28770000000000e-02
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 -5.33000000000000e-03 -3.45700000000000e-03 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="u">
|
|
<coefficients id="uu" type="Array"> 0.02904699284 -0.1004179 -0.1752703883 -0.2232576505 -0.2728029201 -0.3253286875 -0.3624525145 -0.3958223107 -0.4268582166 -0.4394531176</coefficients>
|
|
</correlation>
|
|
<correlation rcut="10" size="10" speciesA="u" speciesB="d">
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