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Collect. Czech. Chem. Commun. 1976, 41, 960-967
https://doi.org/10.1135/cccc19760960

The problem of spin contamination in UHF calculations for S = 1/2

J. Tiňo and V. Klimo

Crossref Cited-by Linking

  • Tiňo J., Mach P., Hloušková Z., Chodák I.: Restriction of Spin Probe Motions in Polymer Composites Due to Chemical Factors. Journal of Macromolecular Science, Part A 1994, 31, 1481. <https://doi.org/10.1080/10601329409350105>
  • Karadakov Peter: The spin‐projected Hartree‐Fock method: Direct optimization schemes and stability conditions. Int J of Quantum Chemistry 1986, 30, 239. <https://doi.org/10.1002/qua.560300205>
  • Vetter Reinhard, Kühnel Wilfried, Gey Erhard: INDO-RHF-CI calculations of the spin-density distribution in small π and σ-radicals including all singly and doubly excited configurations. Journal of Molecular Structure 1982, 90, 71. <https://doi.org/10.1016/0022-2860(82)90206-X>
  • Vetter Reinhard, K��hnel Wilfried, Gey Erhard, Weller Th., Lochmann R., Meiler W., K��hler H.-J., Ramaswamy K., Balasubramanian R.: INDO-RHF-CI calculations of the spin-density distribution in small ��- and ��-radicals including all singly and doubly excited configurations. Journal of Molecular Structure: THEOCHEM 1982, 90, 71. <https://doi.org/10.1016/0166-1280(82)85010-0>
  • Klimo Viliam, Tińo Jozef: Spin-extended Hartree-Fockab initiocalculations for small radicals. Molecular Physics 1978, 35, 1777. <https://doi.org/10.1080/00268977800101341>
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  • Klimo Viliam, TiňO Jozef: Spin‐Extended Hartree–Fock calculation for hydrocarbon π‐radicals. Int J of Quantum Chemistry 1976, 10, 761. <https://doi.org/10.1002/qua.560100507>