mirror of https://github.com/QMCPACK/qmcpack.git
12053 lines
911 KiB
XML
12053 lines
911 KiB
XML
<?xml version="1.0"?>
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<!--
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GAMESS numerical results:
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PROPERTY VALUES FOR THE ROHF SELF-CONSISTENT FIELD WAVEFUNCTION
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ENERGY COMPONENTS
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WAVEFUNCTION NORMALIZATION = 1.0000000000
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ONE ELECTRON ENERGY = -12.4715204007
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TWO ELECTRON ENERGY = 3.4888166386
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NUCLEAR REPULSION ENERGY = 0.9953801164
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TOTAL ENERGY = -7.9873236457
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ELECTRON-ELECTRON POTENTIAL ENERGY = 3.4888166386
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NUCLEUS-ELECTRON POTENTIAL ENERGY = -20.4629218390
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NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.9953801164
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TOTAL POTENTIAL ENERGY = -15.9787250840
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TOTAL KINETIC ENERGY = 7.9914014383
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VIRIAL RATIO (V/T) = 1.9994897275
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-->
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<simulation>
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<project id="vmc_short_noj" series="0">
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<application name="qmcapp" role="molecu" class="serial" version="1.0"/>
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<parameter name="driver_version">legacy</parameter>
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</project>
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<qmcsystem>
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<simulationcell>
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<parameter name="bconds">
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n n n
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</parameter>
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</simulationcell>
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<particleset name="e" random="yes" randomsrc="ion0">
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<group name="u" size="2">
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<parameter name="charge" > -1 </parameter>
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<parameter name="mass" > 1.0 </parameter>
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</group>
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<group name="d" size="2">
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<parameter name="charge" > -1 </parameter>
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<parameter name="mass" > 1.0 </parameter>
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</group>
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</particleset>
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<particleset name="ion0">
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<group name="Li" size="1">
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<parameter name="charge" > 3 </parameter>
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<parameter name="valence" > 3 </parameter>
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<parameter name="atomicnumber" > 3 </parameter>
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<parameter name="mass" > 12652.6689728 </parameter>
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<attrib name="position" datatype="posArray" condition="0">
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0.00000000 0.00000000 0.00000000
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</attrib>
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</group>
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<group name="H" size="1">
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<parameter name="charge" > 1 </parameter>
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<parameter name="valence" > 1 </parameter>
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<parameter name="atomicnumber" > 1 </parameter>
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<parameter name="mass" > 1837.36221934 </parameter>
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<attrib name="position" datatype="posArray" condition="0">
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0.00000000 0.00000000 3.01392421
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</attrib>
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</group>
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</particleset>
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<wavefunction target="e" id="psi0">
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<sposet_collection type="MolecularOrbital" source="ion0" transform="yes" name="LCAOBSet">
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<basisset name="LCAOBSet">
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<atomicBasisSet type="Gaussian" elementType="Li" normalized="no" name="Gaussian-G2" angular="cartesian">
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<grid npts="1001" type="log" ri="1e-06" rf="100.0"/>
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<basisGroup rid="Li00" n="0" l="0" type="Gaussian">
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<radfunc exponent="2.949300000000e+04" contraction="2.009998200000e-05"/>
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<radfunc exponent="4.417101000000e+03" contraction="1.574498580000e-04"/>
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<radfunc exponent="1.005223000000e+03" contraction="8.252159240000e-04"/>
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<radfunc exponent="2.847009000000e+02" contraction="3.469480212000e-03"/>
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<radfunc exponent="9.286543000000e+01" contraction="1.243407214600e-02"/>
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<radfunc exponent="3.351179000000e+01" contraction="3.871479850100e-02"/>
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<radfunc exponent="1.304180000000e+01" contraction="1.029241907320e-01"/>
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<radfunc exponent="5.357536000000e+00" contraction="2.228596661590e-01"/>
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<radfunc exponent="2.279338000000e+00" contraction="3.671998696280e-01"/>
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<radfunc exponent="9.939900000000e-01" contraction="3.863384024090e-01"/>
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</basisGroup>
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<basisGroup rid="Li10" n="1" l="0" type="Gaussian">
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<radfunc exponent="2.949300000000e+04" contraction="-1.563737700000e-05"/>
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<radfunc exponent="4.417101000000e+03" contraction="-1.146740950000e-04"/>
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<radfunc exponent="1.005223000000e+03" contraction="-5.994327700000e-04"/>
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<radfunc exponent="2.847009000000e+02" contraction="-2.538467469000e-03"/>
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<radfunc exponent="9.286543000000e+01" contraction="-9.100953183000e-03"/>
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<radfunc exponent="3.351179000000e+01" contraction="-2.877277295000e-02"/>
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<radfunc exponent="1.304180000000e+01" contraction="-7.781158597900e-02"/>
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<radfunc exponent="5.357536000000e+00" contraction="-1.782973680330e-01"/>
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<radfunc exponent="2.279338000000e+00" contraction="-3.239803809290e-01"/>
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<radfunc exponent="9.939900000000e-01" contraction="-4.998852303410e-01"/>
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</basisGroup>
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<basisGroup rid="Li20" n="2" l="0" type="Gaussian">
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<radfunc exponent="4.334710000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="Li30" n="3" l="0" type="Gaussian">
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<radfunc exponent="9.556600000000e-02" contraction="1.000000000000e+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="4.465700000000e-02" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="Li50" n="5" l="0" type="Gaussian">
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<radfunc exponent="2.063300000000e-02" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="Li61" n="6" l="1" type="Gaussian">
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<radfunc exponent="1.125000000000e+01" contraction="2.951723167600e-02"/>
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<radfunc exponent="2.500000000000e+00" contraction="2.231340729870e-01"/>
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<radfunc exponent="6.500000000000e-01" contraction="8.446157862550e-01"/>
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</basisGroup>
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<basisGroup rid="Li71" n="7" l="1" type="Gaussian">
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<radfunc exponent="2.500000000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="Li81" n="8" l="1" type="Gaussian">
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<radfunc exponent="1.000000000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="Li91" n="9" l="1" type="Gaussian">
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<radfunc exponent="3.900000000000e-02" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="Li101" n="10" l="1" type="Gaussian">
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<radfunc exponent="1.700000000000e-02" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="Li112" n="11" l="2" type="Gaussian">
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<radfunc exponent="5.500000000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="Li122" n="12" l="2" type="Gaussian">
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<radfunc exponent="2.900000000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="Li132" n="13" l="2" type="Gaussian">
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<radfunc exponent="1.400000000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="Li142" n="14" l="2" type="Gaussian">
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<radfunc exponent="6.100000000000e-02" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="Li153" n="15" l="3" type="Gaussian">
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<radfunc exponent="3.500000000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="Li163" n="16" l="3" type="Gaussian">
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<radfunc exponent="2.200000000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="Li173" n="17" l="3" type="Gaussian">
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<radfunc exponent="1.100000000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="Li184" n="18" l="4" type="Gaussian">
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<radfunc exponent="3.200000000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="Li194" n="19" l="4" type="Gaussian">
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<radfunc exponent="1.600000000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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</atomicBasisSet>
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<atomicBasisSet type="Gaussian" elementType="H" normalized="no" name="Gaussian-G2" angular="cartesian">
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<grid npts="1001" type="log" ri="1e-06" rf="100.0"/>
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<basisGroup rid="H00" n="0" l="0" type="Gaussian">
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<radfunc exponent="4.020000000000e+02" contraction="5.088104278000e-03"/>
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<radfunc exponent="6.024000000000e+01" contraction="3.948295972200e-02"/>
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<radfunc exponent="1.373000000000e+01" contraction="2.042718853780e-01"/>
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<radfunc exponent="3.905000000000e+00" contraction="8.184370745460e-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="1.283000000000e+00" 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="4.655000000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="H30" n="3" l="0" type="Gaussian">
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<radfunc exponent="1.811000000000e-01" contraction="1.000000000000e+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="7.279000000000e-02" 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="4.516000000000e+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="1.712000000000e+00" 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="6.490000000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="H81" n="8" l="1" type="Gaussian">
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<radfunc exponent="2.460000000000e-01" 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="2.950000000000e+00" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="H102" n="10" l="2" type="Gaussian">
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<radfunc exponent="1.206000000000e+00" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="H112" n="11" l="2" type="Gaussian">
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<radfunc exponent="4.930000000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="H123" n="12" l="3" type="Gaussian">
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<radfunc exponent="2.506000000000e+00" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="H133" n="13" l="3" type="Gaussian">
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<radfunc exponent="8.750000000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="H144" n="14" l="4" type="Gaussian">
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<radfunc exponent="2.358000000000e+00" contraction="1.000000000000e+00"/>
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</basisGroup>
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</atomicBasisSet>
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</basisset>
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|
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<sposet name="spo-up" size="2">
|
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<occupation mode="ground"/>
|
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<coefficient id="updetC" size="135">
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8.960260000000e-01 1.766000000000e-03 1.434860000000e-01 4.391000000000e-03
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-2.744000000000e-03 6.610000000000e-04 0.000000000000e+00 0.000000000000e+00
|
|
-9.905000000000e-03 0.000000000000e+00 0.000000000000e+00 -1.433000000000e-03
|
|
0.000000000000e+00 0.000000000000e+00 -5.490000000000e-04 0.000000000000e+00
|
|
0.000000000000e+00 -1.090000000000e-04 0.000000000000e+00 0.000000000000e+00
|
|
-5.000000000000e-06 6.250000000000e-04 6.250000000000e-04 -1.249000000000e-03
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 -2.580000000000e-04
|
|
-2.580000000000e-04 5.160000000000e-04 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 1.760000000000e-04 1.760000000000e-04 -3.510000000000e-04
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 4.000000000000e-05
|
|
4.000000000000e-05 -8.000000000000e-05 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 -4.340000000000e-04
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|
0.000000000000e+00 2.910000000000e-04 0.000000000000e+00 2.910000000000e-04
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 4.870000000000e-04 0.000000000000e+00 -3.260000000000e-04
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|
0.000000000000e+00 -3.260000000000e-04 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 -1.980000000000e-04
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|
0.000000000000e+00 1.330000000000e-04 0.000000000000e+00 1.330000000000e-04
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 1.000000000000e-06
|
|
1.000000000000e-06 1.000000000000e-06 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 -1.000000000000e-06 -1.000000000000e-06 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 2.600000000000e-05 2.600000000000e-05
|
|
7.100000000000e-05 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 1.500000000000e-05
|
|
-6.200000000000e-05 -6.200000000000e-05 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 4.130000000000e-04 4.460000000000e-04 1.942000000000e-03
|
|
2.691000000000e-03 7.580000000000e-04 0.000000000000e+00 0.000000000000e+00
|
|
-8.300000000000e-05 0.000000000000e+00 0.000000000000e+00 1.420000000000e-04
|
|
0.000000000000e+00 0.000000000000e+00 -1.079000000000e-03 0.000000000000e+00
|
|
0.000000000000e+00 -1.457000000000e-03 1.100000000000e-05 1.100000000000e-05
|
|
-2.200000000000e-05 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
-7.000000000000e-05 -7.000000000000e-05 1.400000000000e-04 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 -4.230000000000e-04 -4.230000000000e-04
|
|
8.470000000000e-04 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 2.200000000000e-05 0.000000000000e+00
|
|
-1.500000000000e-05 0.000000000000e+00 -1.500000000000e-05 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
-3.850000000000e-04 0.000000000000e+00 2.580000000000e-04 0.000000000000e+00
|
|
2.580000000000e-04 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
2.100000000000e-05 2.100000000000e-05 5.600000000000e-05 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 1.200000000000e-05 -4.900000000000e-05 -4.900000000000e-05
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 -1.044000000000e-03
|
|
1.331230000000e-01 -5.672900000000e-02 1.605450000000e-01 1.339520000000e-01
|
|
2.794700000000e-02 0.000000000000e+00 0.000000000000e+00 3.139300000000e-02
|
|
0.000000000000e+00 0.000000000000e+00 5.499900000000e-02 0.000000000000e+00
|
|
0.000000000000e+00 1.053070000000e-01 0.000000000000e+00 0.000000000000e+00
|
|
4.577700000000e-02 0.000000000000e+00 0.000000000000e+00 3.732000000000e-03
|
|
-2.762000000000e-03 -2.762000000000e-03 5.525000000000e-03 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 -2.830000000000e-04 -2.830000000000e-04
|
|
5.670000000000e-04 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
-8.174000000000e-03 -8.174000000000e-03 1.634800000000e-02 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 -6.791000000000e-03 -6.791000000000e-03
|
|
1.358300000000e-02 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 1.427000000000e-03 0.000000000000e+00
|
|
-9.570000000000e-04 0.000000000000e+00 -9.570000000000e-04 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
-7.800000000000e-04 0.000000000000e+00 5.230000000000e-04 0.000000000000e+00
|
|
5.230000000000e-04 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 5.421000000000e-03 0.000000000000e+00
|
|
-3.636000000000e-03 0.000000000000e+00 -3.636000000000e-03 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 -2.170000000000e-04 -2.170000000000e-04
|
|
-5.770000000000e-04 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 -1.270000000000e-04
|
|
5.070000000000e-04 5.070000000000e-04 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 6.060000000000e-04 6.060000000000e-04 1.617000000000e-03
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 3.550000000000e-04 -1.420000000000e-03
|
|
-1.420000000000e-03 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
4.134300000000e-02 9.618200000000e-02 2.109130000000e-01 2.768480000000e-01
|
|
1.884430000000e-01 0.000000000000e+00 0.000000000000e+00 -3.700000000000e-04
|
|
0.000000000000e+00 0.000000000000e+00 -7.210000000000e-04 0.000000000000e+00
|
|
0.000000000000e+00 -8.052000000000e-03 0.000000000000e+00 0.000000000000e+00
|
|
-1.722500000000e-02 -4.900000000000e-05 -4.900000000000e-05 9.800000000000e-05
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 -6.100000000000e-05
|
|
-6.100000000000e-05 1.230000000000e-04 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 -1.603000000000e-03 -1.603000000000e-03 3.207000000000e-03
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 -6.000000000000e-06 0.000000000000e+00 4.000000000000e-06
|
|
0.000000000000e+00 4.000000000000e-06 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 -2.210000000000e-04
|
|
0.000000000000e+00 1.490000000000e-04 0.000000000000e+00 1.490000000000e-04
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 -5.000000000000e-06
|
|
-5.000000000000e-06 -1.300000000000e-05 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
-3.000000000000e-06 1.200000000000e-05 1.200000000000e-05 0.000000000000e+00
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-2.423680000000e-01 2.182300000000e-02 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 -7.320000000000e-03 8.129300000000e-02 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 -1.843680000000e+00 1.660080000000e-01 0.000000000000e+00
|
|
2.230540000000e+00 -2.008420000000e-01 0.000000000000e+00 -1.637383000000e+00
|
|
1.474330000000e-01 0.000000000000e+00 8.325890000000e-01 -7.496800000000e-02
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 -1.262500000000e-02 1.137000000000e-03 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 -1.003700000000e-02
|
|
9.040000000000e-04 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 2.230440000000e-01 -2.008300000000e-02 -5.069500000000e-02
|
|
4.565000000000e-03 0.000000000000e+00 2.041000000000e-03 0.000000000000e+00
|
|
-2.267200000000e-02 0.000000000000e+00 9.068600000000e-02 -8.166000000000e-03
|
|
0.000000000000e+00 8.444300000000e-02 -7.603000000000e-03 0.000000000000e+00
|
|
-3.400000000000e-03 0.000000000000e+00 3.776400000000e-02 0.000000000000e+00
|
|
-1.510560000000e-01 1.360100000000e-02 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 -1.306100000000e-02
|
|
0.000000000000e+00 1.176000000000e-03 1.741500000000e-02 -1.568000000000e-03
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 5.260000000000e-04
|
|
-5.841000000000e-03 0.000000000000e+00 2.960717000000e+00 3.388330000000e+00
|
|
5.854600000000e-01 1.932600000000e-01 -8.051210000000e-01 1.400090000000e-01
|
|
0.000000000000e+00 0.000000000000e+00 -1.512070000000e-01 0.000000000000e+00
|
|
0.000000000000e+00 1.040573000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
-6.590650000000e-01 0.000000000000e+00 0.000000000000e+00 -9.767600000000e-02
|
|
0.000000000000e+00 0.000000000000e+00 -1.517400000000e-02 -5.584000000000e-02
|
|
-5.584000000000e-02 1.116790000000e-01 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 -3.609080000000e-01 -3.609080000000e-01 7.218170000000e-01
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 1.059820000000e-01
|
|
1.059820000000e-01 -2.119630000000e-01 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 5.872300000000e-02 5.872300000000e-02 -1.174470000000e-01
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 5.352560000000e-01 0.000000000000e+00 -3.590600000000e-01
|
|
0.000000000000e+00 -3.590600000000e-01 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 -6.811800000000e-02
|
|
0.000000000000e+00 4.569500000000e-02 0.000000000000e+00 4.569500000000e-02
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 -2.746600000000e-02 0.000000000000e+00 1.842500000000e-02
|
|
0.000000000000e+00 1.842500000000e-02 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 7.775700000000e-02 7.775700000000e-02 2.073520000000e-01
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 4.553000000000e-02 -1.821200000000e-01
|
|
-1.821200000000e-01 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
-3.999000000000e-03 -3.999000000000e-03 -1.066400000000e-02 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 -2.342000000000e-03 9.366000000000e-03 9.366000000000e-03
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 -2.632140000000e-01
|
|
7.883990000000e-01 -1.745941000000e+00 5.268210000000e-01 7.108320000000e-01
|
|
0.000000000000e+00 0.000000000000e+00 1.880176000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 -2.452152000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
2.261462000000e+00 0.000000000000e+00 0.000000000000e+00 -6.152590000000e-01
|
|
-6.781400000000e-02 -6.781400000000e-02 1.356270000000e-01 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 8.682200000000e-02 8.682200000000e-02
|
|
-1.736430000000e-01 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
1.051820000000e-01 1.051820000000e-01 -2.103640000000e-01 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
-6.101100000000e-02 0.000000000000e+00 4.092800000000e-02 0.000000000000e+00
|
|
4.092800000000e-02 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 1.342070000000e-01 0.000000000000e+00
|
|
-9.002900000000e-02 0.000000000000e+00 -9.002900000000e-02 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 -1.259900000000e-02 -1.259900000000e-02
|
|
-3.359700000000e-02 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 -7.377000000000e-03
|
|
2.950800000000e-02 2.950800000000e-02 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00
|
|
</coefficient>
|
|
</sposet>
|
|
<sposet name="spo-dn" size="2">
|
|
<occupation mode="ground"/>
|
|
<coefficient id="downdetC" size="135">
|
|
8.960260000000e-01 1.766000000000e-03 1.434860000000e-01 4.391000000000e-03
|
|
-2.744000000000e-03 6.610000000000e-04 0.000000000000e+00 0.000000000000e+00
|
|
-9.905000000000e-03 0.000000000000e+00 0.000000000000e+00 -1.433000000000e-03
|
|
0.000000000000e+00 0.000000000000e+00 -5.490000000000e-04 0.000000000000e+00
|
|
0.000000000000e+00 -1.090000000000e-04 0.000000000000e+00 0.000000000000e+00
|
|
-5.000000000000e-06 6.250000000000e-04 6.250000000000e-04 -1.249000000000e-03
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 -2.580000000000e-04
|
|
-2.580000000000e-04 5.160000000000e-04 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 1.760000000000e-04 1.760000000000e-04 -3.510000000000e-04
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 4.000000000000e-05
|
|
4.000000000000e-05 -8.000000000000e-05 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 -4.340000000000e-04
|
|
0.000000000000e+00 2.910000000000e-04 0.000000000000e+00 2.910000000000e-04
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 4.870000000000e-04 0.000000000000e+00 -3.260000000000e-04
|
|
0.000000000000e+00 -3.260000000000e-04 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 -1.980000000000e-04
|
|
0.000000000000e+00 1.330000000000e-04 0.000000000000e+00 1.330000000000e-04
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 1.000000000000e-06
|
|
1.000000000000e-06 1.000000000000e-06 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 -1.000000000000e-06 -1.000000000000e-06 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 2.600000000000e-05 2.600000000000e-05
|
|
7.100000000000e-05 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 1.500000000000e-05
|
|
-6.200000000000e-05 -6.200000000000e-05 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 4.130000000000e-04 4.460000000000e-04 1.942000000000e-03
|
|
2.691000000000e-03 7.580000000000e-04 0.000000000000e+00 0.000000000000e+00
|
|
-8.300000000000e-05 0.000000000000e+00 0.000000000000e+00 1.420000000000e-04
|
|
0.000000000000e+00 0.000000000000e+00 -1.079000000000e-03 0.000000000000e+00
|
|
0.000000000000e+00 -1.457000000000e-03 1.100000000000e-05 1.100000000000e-05
|
|
-2.200000000000e-05 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
-7.000000000000e-05 -7.000000000000e-05 1.400000000000e-04 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 -4.230000000000e-04 -4.230000000000e-04
|
|
8.470000000000e-04 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 2.200000000000e-05 0.000000000000e+00
|
|
-1.500000000000e-05 0.000000000000e+00 -1.500000000000e-05 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
-3.850000000000e-04 0.000000000000e+00 2.580000000000e-04 0.000000000000e+00
|
|
2.580000000000e-04 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
2.100000000000e-05 2.100000000000e-05 5.600000000000e-05 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 1.200000000000e-05 -4.900000000000e-05 -4.900000000000e-05
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 -1.044000000000e-03
|
|
1.331230000000e-01 -5.672900000000e-02 1.605450000000e-01 1.339520000000e-01
|
|
2.794700000000e-02 0.000000000000e+00 0.000000000000e+00 3.139300000000e-02
|
|
0.000000000000e+00 0.000000000000e+00 5.499900000000e-02 0.000000000000e+00
|
|
0.000000000000e+00 1.053070000000e-01 0.000000000000e+00 0.000000000000e+00
|
|
4.577700000000e-02 0.000000000000e+00 0.000000000000e+00 3.732000000000e-03
|
|
-2.762000000000e-03 -2.762000000000e-03 5.525000000000e-03 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 -2.830000000000e-04 -2.830000000000e-04
|
|
5.670000000000e-04 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
-8.174000000000e-03 -8.174000000000e-03 1.634800000000e-02 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 -6.791000000000e-03 -6.791000000000e-03
|
|
1.358300000000e-02 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 1.427000000000e-03 0.000000000000e+00
|
|
-9.570000000000e-04 0.000000000000e+00 -9.570000000000e-04 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
-7.800000000000e-04 0.000000000000e+00 5.230000000000e-04 0.000000000000e+00
|
|
5.230000000000e-04 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 5.421000000000e-03 0.000000000000e+00
|
|
-3.636000000000e-03 0.000000000000e+00 -3.636000000000e-03 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 -2.170000000000e-04 -2.170000000000e-04
|
|
-5.770000000000e-04 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 -1.270000000000e-04
|
|
5.070000000000e-04 5.070000000000e-04 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 6.060000000000e-04 6.060000000000e-04 1.617000000000e-03
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 3.550000000000e-04 -1.420000000000e-03
|
|
-1.420000000000e-03 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
4.134300000000e-02 9.618200000000e-02 2.109130000000e-01 2.768480000000e-01
|
|
1.884430000000e-01 0.000000000000e+00 0.000000000000e+00 -3.700000000000e-04
|
|
0.000000000000e+00 0.000000000000e+00 -7.210000000000e-04 0.000000000000e+00
|
|
0.000000000000e+00 -8.052000000000e-03 0.000000000000e+00 0.000000000000e+00
|
|
-1.722500000000e-02 -4.900000000000e-05 -4.900000000000e-05 9.800000000000e-05
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 -6.100000000000e-05
|
|
-6.100000000000e-05 1.230000000000e-04 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 -1.603000000000e-03 -1.603000000000e-03 3.207000000000e-03
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 -6.000000000000e-06 0.000000000000e+00 4.000000000000e-06
|
|
0.000000000000e+00 4.000000000000e-06 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 -2.210000000000e-04
|
|
0.000000000000e+00 1.490000000000e-04 0.000000000000e+00 1.490000000000e-04
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 -5.000000000000e-06
|
|
-5.000000000000e-06 -1.300000000000e-05 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
-3.000000000000e-06 1.200000000000e-05 1.200000000000e-05 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 -7.110000000000e-03 5.467200000000e-02
|
|
-4.356700000000e-02 2.269960000000e-01 -4.737710000000e-01 1.058075000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 -2.039000000000e-02 0.000000000000e+00
|
|
0.000000000000e+00 1.827900000000e-02 0.000000000000e+00 0.000000000000e+00
|
|
-1.839850000000e-01 0.000000000000e+00 0.000000000000e+00 -7.829600000000e-02
|
|
0.000000000000e+00 0.000000000000e+00 -4.673780000000e-01 3.072000000000e-03
|
|
3.072000000000e-03 -6.144000000000e-03 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 -2.195000000000e-02 -2.195000000000e-02 4.390100000000e-02
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 3.166900000000e-02
|
|
3.166900000000e-02 -6.333700000000e-02 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 -3.275300000000e-02 -3.275300000000e-02 6.550600000000e-02
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 1.558800000000e-02 0.000000000000e+00 -1.045700000000e-02
|
|
0.000000000000e+00 -1.045700000000e-02 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 -1.398200000000e-02
|
|
0.000000000000e+00 9.379000000000e-03 0.000000000000e+00 9.379000000000e-03
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 -1.361700000000e-02 0.000000000000e+00 9.134000000000e-03
|
|
0.000000000000e+00 9.134000000000e-03 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 2.337000000000e-03 2.337000000000e-03 6.233000000000e-03
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 1.369000000000e-03 -5.475000000000e-03
|
|
-5.475000000000e-03 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
-5.109000000000e-03 -5.109000000000e-03 -1.362500000000e-02 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 -2.992000000000e-03 1.196700000000e-02 1.196700000000e-02
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 -6.863000000000e-03
|
|
-1.158400000000e-02 -4.602500000000e-02 8.041000000000e-03 -7.201900000000e-02
|
|
0.000000000000e+00 0.000000000000e+00 6.040000000000e-04 0.000000000000e+00
|
|
0.000000000000e+00 -2.993000000000e-03 0.000000000000e+00 0.000000000000e+00
|
|
1.254300000000e-02 0.000000000000e+00 0.000000000000e+00 2.037100000000e-02
|
|
2.600000000000e-04 2.600000000000e-04 -5.200000000000e-04 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 -1.195000000000e-03 -1.195000000000e-03
|
|
2.390000000000e-03 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
7.525000000000e-03 7.525000000000e-03 -1.505000000000e-02 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
-1.760000000000e-04 0.000000000000e+00 1.180000000000e-04 0.000000000000e+00
|
|
1.180000000000e-04 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 1.350000000000e-03 0.000000000000e+00
|
|
-9.060000000000e-04 0.000000000000e+00 -9.060000000000e-04 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 -4.000000000000e-06 -4.000000000000e-06
|
|
-1.000000000000e-05 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 -2.000000000000e-06
|
|
9.000000000000e-06 9.000000000000e-06 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 -3.405000000000e-03
|
|
1.530800000000e-02 0.000000000000e+00 4.745000000000e-03 -2.133400000000e-02
|
|
0.000000000000e+00 -4.635900000000e-02 2.084280000000e-01 0.000000000000e+00
|
|
8.562900000000e-02 -3.849850000000e-01 0.000000000000e+00 -2.649830000000e-01
|
|
1.191350000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 -1.704000000000e-03 7.661000000000e-03
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
6.457000000000e-03 -2.903000000000e-02 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 -1.406200000000e-02 6.322200000000e-02
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
2.983700000000e-02 -1.341450000000e-01 -1.000000000000e-04 4.480000000000e-04
|
|
0.000000000000e+00 2.000000000000e-04 0.000000000000e+00 -4.500000000000e-05
|
|
0.000000000000e+00 1.780000000000e-04 -8.020000000000e-04 0.000000000000e+00
|
|
7.920000000000e-04 -3.562000000000e-03 0.000000000000e+00 -1.593000000000e-03
|
|
0.000000000000e+00 3.540000000000e-04 0.000000000000e+00 -1.417000000000e-03
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|
|
-9.002900000000e-02 0.000000000000e+00 -9.002900000000e-02 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 -1.259900000000e-02 -1.259900000000e-02
|
|
-3.359700000000e-02 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 -7.377000000000e-03
|
|
2.950800000000e-02 2.950800000000e-02 0.000000000000e+00 0.000000000000e+00
|
|
0.000000000000e+00
|
|
</coefficient>
|
|
</sposet>
|
|
</sposet_collection>
|
|
<determinantset>
|
|
<slaterdeterminant>
|
|
<determinant sposet="spo-up"/>
|
|
<determinant sposet="spo-dn"/>
|
|
</slaterdeterminant>
|
|
</determinantset>
|
|
</wavefunction>
|
|
<hamiltonian name="h0" type="generic" target="e">
|
|
<pairpot type="coulomb" name="ElecElec" source="e" target="e"/>
|
|
<pairpot type="coulomb" name="IonIon" source="ion0" target="ion0"/>
|
|
<pairpot type="coulomb" name="ElecIon" source="ion0" target="e"/>
|
|
<estimator type="flux" name="Flux"/>
|
|
</hamiltonian>
|
|
</qmcsystem>
|
|
<qmc method="vmc" move="pbyp">
|
|
<parameter name="walkers" > 1 </parameter>
|
|
<parameter name="blocks" > 200 </parameter>
|
|
<parameter name="steps" > 3000 </parameter>
|
|
<parameter name="subSteps" > 3 </parameter>
|
|
<parameter name="timestep" > 0.4 </parameter>
|
|
<parameter name="warmupSteps" > 50 </parameter>
|
|
</qmc>
|
|
</simulation>
|