Collect. Czech. Chem. Commun.
2007, 72, 197-222
https://doi.org/10.1135/cccc20070197
Hartree-Fock Stability and Broken Symmetry Solutions of O2- and S2- Anions in External Confinement
Filip Holkaa, Pavel Neográdya, Miroslav Urbana,* and Josef Paldusb
a Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University, Mlynská dolina, Bratislava, SK-84215 Slovakia
b Max-Planck-Institut für Astrophysik, Karl-Schwarzschild-Strasse 1, D-85741 Garching, Germany
Individual author index pages
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- Michal Pitoňák*, Francesco Aquilante, Pavel Hobza, Pavel Neogrády, Jozef Noga and Miroslav Urban
Parallelized implementation of the CCSD(T) method in MOLCAS using optimized virtual orbitals space and Cholesky decomposed two-electron integrals
2011, Vol. 76, Issue 6, pp. 713–742 [Abstract] - Vladimír Špirko*, Xiangzhu Li and Josef Paldus
Potential energy curve of N2 revisited
2011, Vol. 76, Issue 4, pp. 327–341 [Abstract] - Josef Paldus* and Xiangzhu Li
Correction for Triples in Reduced Multireference Coupled-Cluster Approaches
2007, Vol. 72, Issue 1, pp. 100–120 [Abstract] - Pavel Neogrády, Péter G. Szalay, Wolfgang P. Kraemer and Miroslav Urban*
Coupled-Cluster Study of Spectroscopic Constants of the Alkali Metal Diatomics: Ground and the Singlet Excited States of Na2, NaLi, NaK, and NaRb
2005, Vol. 70, Issue 7, pp. 951–978 [Abstract] - Juraj Raab, Andrej Antušek, Stanislav Biskupič and Miroslav Urban*
A Coupled Cluster Study of van der Waals Interactions of the He Atom with CN, NO and O2 Radicals
2004, Vol. 69, Issue 1, pp. 189–212 [Abstract] - Josef Paldus and Xiangzhu Li
Can We Avoid the Intruder-State Problems in the State-Universal Coupled-Cluster Approaches While Preserving Size Extensivity?
2004, Vol. 69, Issue 1, pp. 90–104 [Abstract] - Josef Paldus* and Xiangzhu Li
Externally Corrected Coupled-Cluster Approaches: Energy versus Amplitude Corrected CCSD
2003, Vol. 68, Issue 3, pp. 554–586 [Abstract] - Ivan Černušák*, Alena Zavažanová, Juraj Raab and Pavel Neogrády
Group IIIa Hydrides XH2 and XH2- (X = B, Al, Ga): Electron Affinities and Singlet-Triplet Splittings Revisited
2003, Vol. 68, Issue 1, pp. 75–88 [Abstract] - Holger Meissner and Josef Paldus
Analytic Energy Derivatives for the Direct Iterative Approach to the Generalized Bloch Equation
2001, Vol. 66, Issue 8, pp. 1164–1190 [Abstract] - Miroslav Urban, Pavel Neogrády, Juraj Raab and Geerd H. F. Diercksen
Accuracy Assessment of the ROHF-CCSD(T) Calculationsof Dipole Moments of Small Radicals
1998, Vol. 63, Issue 9, pp. 1409–1430 [Abstract] - Xiangzhu Li and Josef Paldus
Singlet-Triplet Splitting in Methylene: An Accurate Description of Dynamic and Nondynamic Correlation by Reduced Multireference Coupled Cluster Method
1998, Vol. 63, Issue 9, pp. 1381–1393 [Abstract] - Ivan Černušák and Miroslav Urban
Effect of electron correlation on SN2 activation barriers. Fourth-order MBPT calculations
1988, Vol. 53, Issue 10, pp. 2239–2249 [Abstract] - Josef Paldus, Paul E. S. Wormer and Marc Benard
Coupled-pair theories and Davidson-type corrections for quasidegenerate states: The H4 model revisited
1988, Vol. 53, Issue 9, pp. 1919–1942 [Abstract] - Ivan Černušák and Miroslav Urban
Monte Carlo calculations of solvent effect in the reaction F- + CH3F = F...CH3....F-
1984, Vol. 49, Issue 8, pp. 1854–1868 [Abstract] - Miroslav Urban, Soňa Hrivnáková and Pavel Hobza
Ab initio study of the (BH)2 dimer
1980, Vol. 45, Issue 12, pp. 3270–3282 [Abstract] - Petr Čársky, Rudolf Zahradník, Miroslav Urban and Vladimír Kellӧ
Ab initio calculations on the equilibrium constant of the reaction NH2- + H2 ⇌ NH3 + H- by the SCF and many-body Rayleigh-Schrӧdinger perturbation theory
1978, Vol. 43, Issue 8, pp. 1965–1973 [Abstract] - Ivan Černušák and Miroslav Urban
Effect of hydration on hydrogen bond in Li+···H2O···OH-. Ab initio SCF calculations
1978, Vol. 43, Issue 8, pp. 1956–1964 [Abstract]