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A study of convergence in AB initio SCF calculations

  • Atomic and Molecular Physics
  • Published:
Acta Physica Academiae Scientiarum Hungaricae

Abstract

Some experiences obtained fromab initio SCF calculations are discussed in the present paper. It was found e.g. that the convergence of the density matrix or that of the eigenvectors do depend on the diagonalization method used.

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References

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Authors and Affiliations

  1. Quantum Theory Group, Technical University, Institute of Physics, 1521, Budapest, Hungary

    C. Kozmuiza & Zs. Ozoróczy

Authors
  1. C. Kozmuiza
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  2. Zs. Ozoróczy
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Dedicated to Prof.R. Gáspár on his 60th birthday

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Kozmuiza, C., Ozoróczy, Z. A study of convergence in AB initio SCF calculations. Acta Physica 51, 25–30 (1981). https://doi.org/10.1007/BF03155561

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  • DOI: https://doi.org/10.1007/BF03155561

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