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most citedA black-box, general purpose quadratic self-consistent field code with and without Cholesky Decomposition of the two-electron integrals

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math.OC2024

Geometric Optimization of Restricted-Open and Complete Active Space Self-Consistent Field Wavefunctions

Laurent Vidal, Tommaso Nottoli, Filippo Lipparini +1

We explore Riemannian optimization methods for Restricted-Open-shell Hartree-Fock (ROHF) and Complete Active Space Self-Consistent Field (CASSCF) methods. After showing that ROHF a…