• A viable alternative to the unitary group approach in quantum chemistry

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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/099/01-02/0029-0037

    • Keywords

       

      Unitary group approach; electronic structure; open-shell theory; multiconfigurational propagator

    • Abstract

       

      A certain element of danger of the unitary group approach and practice is pointed out. A viable alternative formalism is presented with an overview of the development, a summary of the achievements and a discussion on its prospects pertaining to the configuration interaction calculations, open-shell perturbation theory, propagator methods and variational theory. Special reference is given to the open-shell HF problem. Lastly, the possibility of handling atomic multiplet states is discussed.

    • Author Affiliations

       

      A Mukhopadhyay1

      1. Solid State & Molecular Physics Division, Saha Institute of Nuclear Physics, 92 Acharya Prafulla Chandra Road, Calcutta - 700 009, India
    • Dates

       
  • Journal of Chemical Sciences | News

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