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- Luis Serrano-Andrés, Aggelos Avramopoulos, +4 authors Manthos G Papadopoulos
- The Journal of chemical physics
- 2009

Some linear and nonlinear optical (NLO) properties of Ni(SCH)(4) and several of its derivatives have been computed by employing a series of basis sets and a hierarchy of methods (e.g., HF, DFT, coupled cluster, and multiconfigurational techniques). The electronic structure of Ni(SCH)(4) has been also analyzed by using CASSCF/CASPT2, ab initio valence bond,… (More)

- Lukás Demovic, Vladimir Kellö, Andrzej J Sadlej, Stephen A Cooke
- The Journal of chemical physics
- 2006

The recently determined accurate values of the nuclear quadrupole coupling constant of the Sb nucleus in SbN, SbP, SbF, and SbCl and the calculated electric-field gradients at Sb in these molecules are used to obtain the nuclear quadrupole moment of 121Sb and 123Sb. The calculation of the electric-field gradient has been carried out by using the… (More)

- Vladimir Kellö, Andrzej J Sadlej
- The Journal of chemical physics
- 2004

- Jana Fišanová, Ivan Cernušák, Vladimír Kellö
- Journal of molecular modeling
- 2012

Geometries, vibrational frequencies, vertical and adiabatic excitation energies, dipole moments and dipole polarizabilities of the ground and the three lowest electronic excited states, S₁(n, π*), T₁(n, π*), and T₂(π, π*) of the 2-cyclopenten-1-one molecule (2CP) were calculated at the CCSD and CCSD(T) levels of approximation. Our results indicate that two… (More)

- Vladimír Kellö, Andrej Antusek, Miroslav Urban
- J. Comput. Meth. in Science and Engineering
- 2004

- Miroslav Melicherčík, Michal Pitoňák, Vladimír Kellö, Pavel Hobza, Pavel Neogrády
- Journal of chemical theory and computation
- 2013

Proper description of noncovalent interactions requires, among other things, the use of diffuse atomic orbital (AO) basis sets. However, the presence of diffuse functions, especially in extended molecular systems, can lead to linear dependent AO basis sets. This in turn results, for example, in molecular orbital optimization problems or, when dependencies… (More)

- Peter Schwerdtfeger, Radovan Bast, +8 authors Friedrich E Wagner
- The Journal of chemical physics
- 2005

An attempt is made to improve the currently accepted muonic value for the 197Au nuclear quadrupole moment [+0.547(16)x10(-28) m2] for the 3/2+ nuclear ground state obtained by Powers et al. [Nucl. Phys. A230, 413 (1974)]. From both measured Mossbauer electric quadrupole splittings and solid-state density-functional calculations for a large number of gold… (More)

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