• Orthonormality-constrained orbital optimisations in MC-SCF theory

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    • Keywords


      Atoms and molecules; MC-SCF method

    • Abstract


      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.

    • Author Affiliations


      Debashis Mukherjee1

      1. Department of Physical Chemistry, Indian Association for the Cultivation of Science, Calcutta - 700 032
    • Dates

  • Journal of Chemical Sciences | News

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