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A viable alternative to the unitary group approach in quantum chemistry

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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.

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Authors and Affiliations

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

    A Mukhopadhyay

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  1. A Mukhopadhyay
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Mukhopadhyay, A. A viable alternative to the unitary group approach in quantum chemistry. Proc. Indian Acad. Sci. (Chem. Sci.) 99, 29–37 (1987). https://doi.org/10.1007/BF02935771

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  • DOI: https://doi.org/10.1007/BF02935771

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