mirror of https://github.com/QMCPACK/qmcpack.git
22 lines
689 B
XML
22 lines
689 B
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" href="FeCO6.orbs.h5">
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<sposet name="spo-up" size="39">
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<occupation mode="ground"/>
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<coefficient size="411" spindataset="0"/>
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</sposet>
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<sposet name="spo-dn" size="35">
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<occupation mode="ground"/>
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<coefficient size="411" spindataset="0"/>
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</sposet>
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</sposet_collection>
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<determinantset>
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<slaterdeterminant>
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<determinant sposet="spo-up"/>
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<determinant sposet="spo-dn"/>
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</slaterdeterminant>
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</determinantset>
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</wavefunction>
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</qmcsystem>
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