Orthonormality-constrained orbital optimisations in MC-SCF theory
A simple algorithm for the direct solution of the MC-SCF orbital equations of McWeeny is proposed and its performance is compared with those of two gradient optimisation methods currently in use. This method has been found to possess good convergence property and is suited to treat a variety of multi-configuration wave functions. Some possible modes of useful applications of the method are suggested.
Volume 135, 2023
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