Collect. Czech. Chem. Commun. 1977, 42, 1460-1465
https://doi.org/10.1135/cccc19771460

Gaussian basis set for sodium compatible with the Dunning's basis sets for the first row atoms

P. Čársky, I. Kozák, V. Kellö and M. Urban

Individual author index pages


Other CCCC articles of these authors

  • Hanspeter Huber, J. Pancíř and P. Čársky
    Effective search for minima on the ab initio SCF energy hypersurfaces
    1977, Vol. 42, Issue 9, pp. 2767–2771 [Abstract]
  • P. Čársky and J. Málek
    CNDO/S and INDO/S calculations on small aluminium compounds
    1977, Vol. 42, Issue 9, pp. 2758–2766 [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]
  • M. Urban and R. Polák
    On the use of localized orbitals for determination of contracted Gaussian basis sets in ab initio molecular calculations
    1974, Vol. 39, Issue 9, pp. 2567–2575 [Abstract]
  • J. Kuhn, P. Čársky and R. Zahradník
    Semiempirical MO calculations on the electronic spectra of conjugated hydrocarbon radicals having degenerate ground states
    1974, Vol. 39, Issue 8, pp. 2175–2199 [Abstract]
  • R. Zahradník, Z. Slanina and P. Čársky
    Dimerization of small radicals
    1974, Vol. 39, Issue 1, pp. 63–70 [Abstract]
  • P. Čársky, M. Macháček and R. Zahradník
    Open shell CNDO treatments on small inorganic radicals
    1973, Vol. 38, Issue 10, pp. 3067–3073 [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. Zahradník, P. Čársky and Z. Slanina
    Conjugated radicals. XVIII. Photoelectron spectroscopy as a source of electronic spectral data for radical cations
    1973, Vol. 38, Issue 7, pp. 1886–1898 [Abstract]
  • R. Zahradník and P. Čársky
    CNDO treatments on electronic spectra of small molecules
    1973, Vol. 38, Issue 7, pp. 1876–1885 [Abstract]
  • I. Nykl, V. Rejholec, P. Hobza, P. Čársky, R. Zahradník and K. Hafner
    Conjugated radicals. XVII. Electronic spectra of radical ions derived from pentaleno[6,6a,1,2-def]heptalene and 2-phenylcyclopent[cd]azulene and semiempirical open shell PPP-like calculations
    1973, Vol. 38, Issue 5, pp. 1463–1465 [Abstract]
  • I. Nykl, A. Fojtík, P. Hobza, P. Čársky, R. Zahradník and T. Shida
    Electronic spectra of azulene mononegative and monopositive ions and semiempirical open shell PPP-like calculations
    1973, Vol. 38, Issue 5, pp. 1459–1462 [Abstract]
  • P. Hobza, P. Čársky and R. Zahradník
    Conjugated radicals. XVI. Electronic spectra of ortho-semiquinones and remark on the applicability of the LCI-CNDO method to quinones and semiquinones
    1973, Vol. 38, Issue 3, pp. 641–644 [Abstract]
  • P. Čársky, A. Fojtík and R. Zahradník
    Conjugated radicals. XV. Correlation of pKa values of protonated substituted nitrobenzene radical anions with extended Hückel MO data
    1972, Vol. 37, Issue 8, pp. 2515–2520 [Abstract]
  • R. Zahradník, V. Rejholec, P. Hobza, P. Čársky and K. Hafner
    Conjugated radicals. XIV. Electronic spectra and semiempirical calculations on radical anions of acenaphthylene, fluoranthene and aceheptylene
    1972, Vol. 37, Issue 6, pp. 1983–1989 [Abstract]
  • V. Rejholec, J. Pancíř, P. Čársky and R. Zahradník
    Electronic spectra and semiempirical calculations on dinegative ions of acenaphthylene, fluoranthene and aceheptylene
    1972, Vol. 37, Issue 6, pp. 1978–1982 [Abstract]
  • P. Čársky and R. Zahradník
    Conjugated radicals. XIII. Ground state properties: Ionization potentials, heats of atomization and spin densities
    1972, Vol. 37, Issue 2, pp. 541–549 [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]
  • P. Čársky, P. Hobza and R. Zahradník
    Conjugated radicals. XI. para-Semiquinones
    1971, Vol. 36, Issue 3, pp. 1291–1300 [Abstract]
  • P. Čársky and R. Zahradník
    Conjugated radicals. VIII. A comparison of the open shell SCF results obtained by the method of Longuet-Higgins and Pople and by the method of Roothaan
    1971, Vol. 36, Issue 2, pp. 961–969 [Abstract]
  • P. Čársky, O. Chalvet, S. Hünig, D. Scheutzow and R. Zahradník
    Conjugated radicals. X. Bisazulenylethylene and related systems
    1971, Vol. 36, Issue 2, pp. 560–566 [Abstract]
  • P. Čársky and R. Zahradník
    Conjugated radicals. V. Semiempirical calculations on the electronic spectra of perylene, α,ω-diphenylpolyene and polyphenyl anion radical
    1970, Vol. 35, Issue 3, pp. 892–898 [Abstract]
  • P. Čársky and P. Zuman
    The use of simple molecular orbital theory to elucidate the polarographic behaviour of some para-substituted benzonitriles
    1969, Vol. 34, Issue 2, pp. 497–503 [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]
  • A. Tkáč, V. Kellö and J. Hrivíková
    On the theory of macroradical termination. IV. Mechanism of termination of macroradicals
    1966, Vol. 31, Issue 2, pp. 551–565 [Abstract]
  • P. Čársky, P. Zuman and V. Horák
    Fission of activated carbon-nitrogen and carbon-sulfur bonds. VII. Kinetics of ketol formation from α,β-unsaturated ketones in alkaline media
    1965, Vol. 30, Issue 12, pp. 4316–4336 [Abstract]
  • P. Čársky, P. Zuman and V. Horák
    Fission of activated carbon-nitrogen and carbon-sulphur bonds. V. Polarographic study of elimination of β-morpholino propiophenone
    1964, Vol. 29, Issue 12, pp. 3044–3056 [Abstract]
  • A. Tkáč and V. Kellö
    Studium der Alterung von Naturkautschuk mittels Infrarotspektroskopie VI. Wärme- und Lichtalterung; Diskussion
    1956, Vol. 21, Issue 2, pp. 291–303 [Abstract]
  • V. Kellö, A. Tkáč and J. Hrivíková
    Studium der Alterung von Naturkautschuk mittels Infrarotspektroskopie V. Wärmebeschleunigte Alterung
    1956, Vol. 21, Issue 2, pp. 281–290 [Abstract]
  • B. Stehlík and V. Kellö
    The use of the new osmotic phenomenon for the proof of the intramolecular hydrogen bond in o-nitrophenol and salicylic acid
    1949, Vol. 14, pp. 177–185 [Abstract]
  • V. Kellö
    Note on the ascertaining of organic molecular compounds by rates of osmosis through a rush membrane
    1947, Vol. 12, pp. 510–515 [Abstract]