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Symmetric orthogonalisation in momentum space: A numerical study

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Summary

Symmetric orthogonalisation is favourable to perform in momentum space, as this article will show. We have used a model of a body centered cubic lattice with 1s- and 2s-Slater orbitals centered at each atom site. Computer programs have been written to calculate the eigenvalues of the overlap matrix which play an important role in constructing symmetrically orthogonalised wavefunctions.

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Authors and Affiliations

  1. Department of Quantum Chemistry, University of Uppsala, Box 518, S-751 21, Uppsala, Sweden

    Anna Pohl & Jean-Louis Calais

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  1. Anna Pohl
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  2. Jean-Louis Calais
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Pohl, A., Calais, JL. Symmetric orthogonalisation in momentum space: A numerical study. Theoret. Chim. Acta 84, 475–487 (1993). https://doi.org/10.1007/BF01126611

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  • DOI: https://doi.org/10.1007/BF01126611

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