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Multi Configuration Self Consistent Field Mcscf Pyscf

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(PDF) Koopmans’ multiconfigurational self-consistent field (MCSCF) Fukui functions and MCSCF ...

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pyscf/examples/mcscf/20-change_symmetry.py at master · pyscf/pyscf · GitHub

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PySCF 2.0 eval_xc segfault · Issue #1183 · pyscf/pyscf · GitHub

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(PDF) A multiconfigurational self‐consistent reaction‐field method

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[Question] Validation and optimization of PySCF Input · Issue #1993 · pyscf/pyscf · GitHub

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