Collect. Czech. Chem. Commun. 1977, 42, 2767-2771
https://doi.org/10.1135/cccc19772767

Effective search for minima on the ab initio SCF energy hypersurfaces

Hanspeter Huber, J. Pancíř and P. Čársky

Individual author index pages


Other CCCC articles of these authors

  • Markus G. Müller and Hanspeter Huber*
    Linear Scaling with Cluster Size for Calculations of NMR Properties in Liquids
    2003, Vol. 68, Issue 12, pp. 2292–2296 [Abstract]
  • Muthusamy Venkatraj, Markus G. Müller, Hanspeter Huber* and Robert J. Gdanitz
    Calculation of Thermodynamical, Transport and Structural Properties of Neon in Liquid and Supercritical Phases by Molecular Dynamics Simulations Using an Accurate ab initio Pair Potential
    2003, Vol. 68, Issue 3, pp. 627–643 [Abstract]
  • Gerold Steinebrunner, Anthony J. Dyson, Barbara Kirchner and Hanspeter Huber
    Ab initio Calculation of Transport Properties of Supercritical Carbon Dioxide
    1998, Vol. 63, Issue 8, pp. 1177–1186 [Abstract]
  • Stefan Gerber and Hanspeter Huber
    The sulfur dioxide-hydrogen fluoride complex. Additional information to the experiment from ab initiocalculations
    1988, Vol. 53, Issue 9, pp. 1989–1994 [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]
  • J. Pancíř and R. Zahradník
    Theoretical study of physical properties of activated complexes and metastable intermediates
    1977, Vol. 42, Issue 7, pp. 2054–2059 [Abstract]
  • 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]
  • J. Pancíř
    Formaldehyde-hydroxycarbene rearrangement
    1977, Vol. 42, Issue 1, pp. 16–27 [Abstract]
  • J. Pancíř
    Equilibrium geometry and vibrational characteristics computations by semiempirical methods
    1975, Vol. 40, Issue 9, pp. 2726–2732 [Abstract]
  • J. Pancíř
    Calculation of the least energy path on the energy hypersurface
    1975, Vol. 40, Issue 4, pp. 1112–1118 [Abstract]
  • J. Pancíř and J. Kopecký
    Properties of pyridine N-oxide in excited states. A model study of microsomal hydroxylations
    1974, Vol. 39, Issue 12, pp. 3608–3612 [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]
  • J. Pancíř, I. Matoušek and R. Zahradník
    A critical reexamination of semiempirical parameters used in π-electronic methods of the PPP-type
    1973, Vol. 38, Issue 10, pp. 3039–3066 [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]
  • R. Zahradník, I. Tesařová and J. Pancíř
    Experimental and theoretical (HMO and LCI-SCF) study of singlet-triplet transitions in conjugated hydrocarbons and their derivatives
    1971, Vol. 36, Issue 8, pp. 2867–2880 [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]
  • R. Zahradník, J. Pancíř and A. Kröhn
    Electronic structure of non-alternant hydrocarbons, their analogues and derivatives. XIX. A note on the electronic spectra of the fluorenylium cation and its benzo derivatives
    1969, Vol. 34, Issue 9, pp. 2831–2832 [Abstract]
  • R. Zahradník, A. Kröhn, J. Pancíř and J. Šnobl
    Physical properties and chemical reactivity of alternant hydrocarbons and related compounds. XVIII. Electronic spectra of arylmethyl cations
    1969, Vol. 34, Issue 9, pp. 2553–2567 [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]
  • 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]
  • R. Zahradník, J. Michl and J. Pancíř
    Electronic structure of non-alternant hydrocarbons, their analogues and derivatives. III. Ions of the polyenylcyclopentadienyl type
    1965, Vol. 30, Issue 9, pp. 2891–2899 [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]