Collect. Czech. Chem. Commun. 1978, 43, 30-36
https://doi.org/10.1135/cccc19780030

Problem of spin contamination and basis set in ab initio UHF spin density calulations

Jozef Tiňo, Wilfried Kühnel and Viliam Klimo

Individual author index pages


Other CCCC articles of these authors

  • Martina Bittererová, Stanislav Biskupič, Hans Lischka and Viliam Klimo
    Ab initio Study of the Potential Curves for CO (X1Σ+), CH (X2Π) and OH (X2Π)
    1994, Vol. 59, Issue 6, pp. 1241–1250 [Abstract]
  • Viliam Klimo, Martina Bittererová, Stanislav Biskupič, Ján Urban and Miroslav Micov
    Temperature Dependences in the O + OH → O2 + H Reaction. Quasiclassical Trajectory Calculation
    1993, Vol. 58, Issue 2, pp. 234–243 [Abstract]
  • Ján Urban, Viliam Klimo and Jozef Tiňo
    Quasiclassical trajectory study of the CH2 + O2 reaction
    1987, Vol. 52, Issue 2, pp. 535–540 [Abstract]
  • Viliam Klimo and Jozef Tiňo
    Study of potential curves by UHF type methods. CH4 molecule and its dissociation products
    1986, Vol. 51, Issue 4, pp. 731–737 [Abstract]
  • Josef Bartoš and Jozef Tiňo
    A study of the mechanism of decay of alkyl macroradicals in isotactic polypropylene
    1985, Vol. 50, Issue 6, pp. 1391–1401 [Abstract]
  • Viliam Klimo and Jozef Tiňo
    Study of potential curves by UHF-type methods. Linearized coupled cluster methods with double substitution
    1985, Vol. 50, Issue 5, pp. 995–1000 [Abstract]
  • Viliam Klimo and Jozef Tiňo
    Study of potential curves by UHF type methods. Inversion and dissociation of NH3 molecule
    1984, Vol. 49, Issue 8, pp. 1731–1735 [Abstract]
  • Ján Urban, Viliam Klimo and Jozef Tiňo
    Quantum chemical modelling of reactions in hydrocarbon combustion. Study of the CH4 + O2 reactions
    1984, Vol. 49, Issue 6, pp. 1440–1447 [Abstract]
  • Ján Urban, Viliam Klimo and Jozef Tiňo
    Quantum chemical modelling of the reactions participating in hydrocarbon combustion. Production of the H atoms
    1984, Vol. 49, Issue 6, pp. 1432–1439 [Abstract]
  • Viliam Klimo and Jozef Tiňo
    Study of potential curves by UHF-type methods. Homonuclear diatomics of second row atoms
    1981, Vol. 46, Issue 13, pp. 3171–3178 [Abstract]
  • Viliam Klimo and Jozef Tiňo
    Study of potential curves by UHF type methods. Potential curve of F2 molecule
    1981, Vol. 46, Issue 6, pp. 1365–1369 [Abstract]
  • Jozef Tiňo, Viliam Klimo and Michael M. Mestechkin
    A simple way of calculation of spin densities from RHF wave function
    1980, Vol. 45, Issue 12, pp. 3283–3286 [Abstract]
  • Erhard Gey and Wilfried Kühnel
    Berechnung von Potentialflachenausschnitten radikalischer Anlagerungsreaktionen an olefinische Doppelbindungen semiempirische Untersuchungen der Reaktion CH3 + C2H4
    1979, Vol. 44, Issue 12, pp. 3649–3655 [Abstract]