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An iterative process to calculate the SCF open shell orbitals

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Abstract

A method is described for calculating SCF open shell orbitals. In comparison with the coupling operator method, a greater velocity of convergency of the iterative process is obtained by taking into account not only the correct variational conditions, but also the best variations of orbitals step by step.

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Colle, R., Montagnani, R., Riani, P. et al. An iterative process to calculate the SCF open shell orbitals. Theoret. Chim. Acta 48, 251–256 (1978). https://doi.org/10.1007/BF00549023

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Key words

  • Open shells
  • Coupling operators