Collect. Czech. Chem. Commun. 1974, 39, 2567-2575
https://doi.org/10.1135/cccc19742567

On the use of localized orbitals for determination of contracted Gaussian basis sets in ab initio molecular calculations

M. Urban and R. Polák

Individual author index pages


Other CCCC articles of these authors

  • P. Čársky, I. Kozák, V. Kellö and M. Urban
    Gaussian basis set for sodium compatible with the Dunning's basis sets for the first row atoms
    1977, Vol. 42, Issue 5, pp. 1460–1465 [Abstract]
  • R. Polák and J. Kavan
    On the nature of localized orbitals in some σ- and π-electron systems
    1975, Vol. 40, Issue 12, pp. 3743–3750 [Abstract]
  • M. Urban, S. Pavlík, V. Kellö and J. Mardiaková
    Interactions of ions. Ab initio SCF-MO-LCAO calculations of Li+-H2O-OH- with a minimal Gaussian basis set
    1975, Vol. 40, Issue 3, pp. 587–596 [Abstract]
  • R. Polák
    Perturbation treatment of molecular ground state properties
    1974, Vol. 39, Issue 10, pp. 2877–2890 [Abstract]
  • M. Urban
    Ab initio SCF-MO-LCAO calculations with a molecule-calibrated contracted Gaussian basis. II. Optimization of exponents and contraction coefficients
    1973, Vol. 38, Issue 7, pp. 2043–2053 [Abstract]
  • R. Polák
    On the transferability of bond orbitals in hydrocarbons
    1973, Vol. 38, Issue 5, pp. 1450–1458 [Abstract]
  • M. Urban
    Ab initio SCF-MO-LCAO calculations with a molecule-calibrated contracted Gaussian basis. I. CH3+,CH3-, ethylene
    1971, Vol. 36, Issue 10, pp. 3482–3496 [Abstract]
  • R. Polák
    Calculations of models of the σ-electron structure of molecules. IV. On the localizability of the virtual σ-molecular orbitals of acetylene, ethylene, and ethane
    1969, Vol. 34, Issue 2, pp. 660–662 [Abstract]
  • R. Polák
    Calculations of models of the σ-electron structure of molecules. III. On the localizability of the ground state σ-molecular orbitals of acetylene, ethylene, and ethane
    1968, Vol. 33, Issue 9, pp. 2765–2778 [Abstract]
  • R. Polák
    Calculations of models of the σ-electron structure of molecules. II. An interaction of the ethylene molecule with the point charge
    1967, Vol. 32, Issue 1, pp. 212–218 [Abstract]
  • R. Polák
    Calculations of models of the σ-electron structure of molecules. I. Ethylene; A bicentric and a polycentric semiempirical approach
    1966, Vol. 31, Issue 8, pp. 3091–3103 [Abstract]
  • L. Milička and M. Urban
    Untersuchung der photochemischen Reduktion von Kaliumbichromat in wässrigen und kolloiden Lösungen
    1966, Vol. 31, Issue 8, pp. 3068–3082 [Abstract]
  • V. Bosáček, R. Polák, E. Kučera and V. Daneš
    Oberflächen- und Struktureigenschaften des mit Halogenen und Aluminiumtetrafluoborat vorbehandelten Aluminiumoxyds
    1962, Vol. 27, Issue 11, pp. 2575–2585 [Abstract]