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8f89e3d239
* Documentation * Improved qp_set_frozen_core * Changed all ishft * New install script OK * Variable level shift in HF
15 lines
236 B
ReStructuredText
15 lines
236 B
ReStructuredText
Natural orbitals
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================
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.. TODO
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To produce state-average natural orbitals, run ::
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qp_run save_natorb file.ezfio
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The MOs will be replaced, so the two-electron integrals and the wave function
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are invalidated as well.
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