mirror of https://github.com/QMCPACK/qmcpack.git
52 lines
2.5 KiB
XML
52 lines
2.5 KiB
XML
<qmcsystem>
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<wavefunction name="psi0" target="e">
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<!-- From Bunge, Barrientos, and Bunge, Atomic Data and Nuclear Data Tables 53, 113-162(1993) -->
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<sposet_collection type="MolecularOrbital">
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<basisset keyword="STO" transform="no">
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<atomicBasisSet elementType="Be" normalized="no" type="STO">
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<basisGroup l="0" m="0" rid="C0" type="Slater">
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<radfunc n="1" exponent= "5.7531" />
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</basisGroup>
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<basisGroup l="0" m="0" rid="C1" type="Slater">
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<radfunc n="1" exponent= "3.7156" />
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</basisGroup>
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<basisGroup l="0" m="0" rid="C2" type="Slater">
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<radfunc n="3" exponent= "9.9670" />
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</basisGroup>
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<basisGroup l="0" m="0" rid="C3" type="Slater">
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<radfunc n="3" exponent= "3.7128" />
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</basisGroup>
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<basisGroup l="0" m="0" rid="C4" type="Slater">
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<radfunc n="2" exponent= "4.4661" />
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</basisGroup>
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<basisGroup l="0" m="0" rid="C5" type="Slater">
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<radfunc n="2" exponent= "1.2919" />
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</basisGroup>
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<basisGroup l="0" m="0" rid="C6" type="Slater">
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<radfunc n="2" exponent= "0.8555" />
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</basisGroup>
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</atomicBasisSet>
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</basisset>
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<rotated_sposet name="rot-spo-up" method="global">
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<sposet basisset="LCAOBSet" name="spo-up">
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<coefficient id="updetC" size="7" type="Array">
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-0.3203716272 -0.3404403028 -0.09736649354 -0.4377945266 0.02422331125 -0.7356371679 0.1963907521
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0.6670416431 0.05589542384 -0.008824049451 0.008662699137 0.6847608591 -0.2754997442 0.08355057464
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-0.07564611156 -0.02925862449 0.9855001816 -0.1207470799 0.08664604529 -0.01033460848 -0.004097813485
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0.1073578588 0.7549795709 -0.0300084091 -0.6086077017 -0.1715415418 -0.06645371134 -0.1154716512
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0.6371603738 -0.4486557886 0.04882715285 -0.2885587972 -0.5478377162 0.06267642488 -0.05504428678
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-0.1551054775 -0.2897122992 -0.1210613174 -0.5804289448 0.4111220408 0.6019922521 0.09507611705
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0.07168243573 0.1577993958 0.03592848464 0.05580124477 -0.1563146302 0.1099633686 0.963862095
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</coefficient>
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</sposet>
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</rotated_sposet>
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</sposet_collection>
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<determinantset key="STO" source="ion0" transform="no" type="MO">
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<slaterdeterminant batch="no">
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<determinant id="rot-spo-up"/>
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<determinant id="rot-spo-up"/>
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</slaterdeterminant>
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</determinantset>
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</wavefunction>
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</qmcsystem>
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