Central European Symposium on Theoretical Chemistry 2004

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Tihany, 09. 30. - 10. 3.

Tentative program

Thursday, 09. 30.

Lecture Session
15:30 - 16:00 B. Jeziorski Scattering length of spin-polarized helium from high-accuracy electronic structure calculations
16:00 - 16:30 A. Monari A Davidson technique for the computation of dispersion constants: Full CI results for Be and LiH
16:30 - 17:00 M. Papadopoulos On the molecular non-linear optical properties

coffee break

Lecture Session
17:30 - 18:00 I. Mayer Atomic decompositions of identity: a general formalism for population analysis and energy decomposition
18:00 - 18:30 I. László Geometric and electronic structure of nonpolyhex carbon nanotubes
18:30 - 19:00 T. Müller Large-Scale Calculations in Quantum Chemistry: Complementary Parallelization Issues with MR-SDCI/MR-AQCC (COLUMBUS) and DFT (TURBOMOLE)

19:00 dinner

Friday, 10. 1.

Lecture Session
9:00 - 9:30 G. Fogarasi Ab initio dynamics calculations on tautomerism in cytosine
9:30 - 10:00 M. Breza AIM study of a galactose oxidase model compound
10:00 - 10:30 S. Sklenak Oniom study of the reaction mechanism of the yeast cytosine deaminase enzyme

coffee break

Lecture Session
11:00 - 11:30 T. Korona The effect of local approximations on static electric properties
11:30 - 11:50 A. Tajti DBOC from correlated wave functions
11:50 - 12:10 J. Mordawski On the accuracy of numerical solutions of the perturbed vibrational equation

12:10 lunch
recreation interval; Long enough to walk up to the Abbey.

Lecture Session
15:40 - 16:00 G. \Lach QED corrections to the interaction energy of hydrogen atoms
16:00 - 16:20 Z. Rolik An efficient multiconfigurational PT code
16:20 - 16:40 A. Baranowska Generation of Gaussian Basis Sets for Calculations of Dynamic Molecular Properties
16:40 - 17:00 M. Jab\lonski Raman intensity increase as the indicator of the improper, blue-shifted hydrogen-bond formation
17:00 - 17:20 D. Kohalmi Obtaining the density matrix in the one-body framework: a new iterative formula
Poster Session I  
17:30 - 19:30    

20:00 dinner

Saturday, 10. 2.

Lecture Session
9:00 - 9:30 A-M. Kelterer Absorption and Fluorescence Spectra of Dicyano-Tetramethyl-p-phenylenediamine: Computation and Experiment
9:30 - 10:00 R. Curík Vibrational excitations of methane by the electron impact
10:00 - 10:30 M. Barbatti Photochemistry of ethylene: excited-state energy and molecular dynamics

coffee break

Lecture Session
11:00 - 11:30 L. Meissner Breaking multiple bonds: the coupled-cluster corrected MR-CISD description
11:30 - 12:00 J. Pittner Recent developments in Multireference Brillouin-Wigner CC theory
12:00 - 12:30 M. Pitonak OVOS (Optimised virtual orbitals) as a tool for effective Coupled cluster calculations of electric properties

12:30 lunch

Lecture Session
14:30 - 15:00 D. Kedziera Spin-orbit interactions and supersymmetry in the two-component DKH2-DKH5 and the infinite-order methods
15:00 - 15:30 J. Wasilewski Some properties of Kohn-Sham orbitals
15:30 - 16:00 I. Csonka Meta-GGA density functional theory, expectations, and performance
16:00 - 16:30 Ö. Farkas Fast and robust geometry optimization algorithm for large systems
16:30 - 17:00 I. Grabowski Correlation potentials in ab initio density functional theory

coffee break

Poster Session II  
17:30 - 19:30    

20:00 dinner

Sunday, 10. 3.

Lecture Session
9:00 - 9:30 P. Hoggan Poisson solution of molecular integrals over Coulomb Sturmians
9:30 - 10:00 M. Milko Auxiliary Basis Sets for Density Fitting Calculations
10:00 - 10:30 S. Varga Density fitting in systems with translational periodicity

coffee break

Lecture Session
11:00 - 11:30 L. Nyulászi Low Lying Anionic States of Group 15 and 16 Heterocycles
11:30 - 12:00 R. Zahradník Biatomics of IIa-IVa Elements and Oligomers Thereof
12:00 - 12:30 R. Zahradník Glimmer and Misery of Quantum Chemistry after 40 Years

12:30 lunch

Poster Session I

  1. Jan Šmydke: Gradient of MR BW CCSD
  2. Ondrej Demel: Multireference Brillouin-Wigner Coupled Cluster Method with Iterative Connected Triples
  3. Waldemar Szczepanik and Evangelos Miliordos: Multireference Brillouin-Wigner Coupled Cluster Study of the Low-lying States of VO Molecule
  4. Viliam Laurinc: On the origin of the weak interactions between hydrogene molecule and halide anions
  5. Konrad Piszczatowski: Relativistic effects in the interaction of hydrogen atoms in the van der Waals minimun region
  6. Anna Kaczmarek: BSSE through SAPT - A Model Study
  7. Andrea Hamza: Treating nonadditivity as a perturbation
  8. Sanghamitra Das: A Size Extensive State Specific Multireference Perturbation Theory: A Study of different partitioning schemes
  9. Gergely Dezso: Remarks on $N$-representability of density matrices
  10. Zsolt Szekeres, P.G. Mezey and P.R. Surján: Helical graphite: Halfway between graphite and helicenes
  11. Krzysztof Nowakowski, Karol Jankowski and Jan Wasilewski:  On the presumptive similarity of Kohn-Sham and Brueckner orbitals
  12. Filip Holka, V. Kello, P. Neogrady, M. Urban and G.H.F.Diercksen: Basis sets for calculations of confined systems
  13. Vladimir Kello and Andrzej J. Sadlej: Electric field gradients from shifted-nucleus calculations. An alternative to the PCNQM model
  14. Piotr Weber: Quantum Theory of Motion
  15. Piotr Weber: Bohmian potential and trajectories for Floquet states of the kicked rotor
  16. Barbara Mroz: Car-Parrinello simulations of small DMSO-ion clusters
  17. Daniel Hrivnák and Ivan Janecek: Dynamics of electronically excited rare-gas clusters
  18. Ivana Paidarová and Philippe Durand: Some computational aspects of quantum irreversible dynamics
  19. Petr Milko, R. Kalus and I. Paidarová: The first step towards modeling of three-body effects in Kr$_n^+$
  20. Barbara Pezler: DCS maps for inelastic electron-molecule scattering
  21. Miroslaw Medved: Vibrational NLO properties of small linear molecules: comparison of selected correlation methods
  22. Tamás Veszprémi: The Dimerization of Phosphaacetilene
  23. Ivelina Georgieva: Theoretical Study of the Substituent Effect on the Intramolecular H-bonds in Di-4-hydroxycoumarins
  24. Jan Hrusak: Structure and reactivity of the CF$_2^{++}$ dication
  25. Piotr Zuchowski: To be announced

Poster Session II

  1. Tomasz Kus and Stanislaw Kucharski: The full inclusion of the connected triple excitations in the EOM-CC method for open shell systems
  2. Ursula Góra: Valence universal coupled cluster method for excitation energies
  3. Pavel Neogrady: OVOS (Optimised virtual orbitals) as a tool for effective coupled cluster calculations. Application to molecular dipole moments and polarizabilities
  4. Rene Kalus: Three-body interactions in rare gases - ab initio calculation
  5. Tomasz Kubacki: New approach to Kolos-Wolniewicz wave functions
  6. Mieczys\law Torcha\la: Efficiency of optimization of helium atom wavefunctions
  7. Stanislav Kedzuch: Alternative approach in R12 theory
  8. Stanislaw Biskupic: Quantum-chemical Calculculation of g-tensor Components
  9. Tadeusz Pluta and P. Zerzucha: Electric response properties in dielectric medium. A case of formaldehyde
  10. Piotr Zerzucha and T. Pluta: Effective core potentials (ECP) computations of higher-order electric properties
  11. Pavel Mach and Jan Urban: Dissociative electron attachment to some halogenated hydrocarbons
  12. Ivan Cernušák: IR Spectra of Co(III) Complexes. Experimental and Computational Study
  13. Vladimir Lukes: Theoretical study of linear optical properties of [n,n] paracyclophanes
  14. Daniel Tunega: Polytypism in hydrous layered minerals
  15. Dénes Szieberth: Adsorption on Grraphite Surface: A Comparison of Cluster and Periodic Supercell models
  16. Frantisek Karlicky: Ab initio calculations on rare-gas crystals
  17. Gyula Dömötör: Folding of small peptides through reaction path calculations without molecular dynamics
  18. Tamás Körtvélyesi, Gy.Domotor, L.Sztacho, M.I.Ban: Dynamically Defined Reaction Path of Association of Biomolecules
  19. Tamás Körtvélyesi, Gy. Keglevich: Theoretical Study on a Novel Inverse Wittig Reaction of Cyclic Phosphine Oxides and Acetylene Derivatives
  20. Artur Góra: Mechanism of hydrogen abstraction by O– species in ODH of early alkanes
  21. Mario Vazdar, Zoran Glasovac and Mirjana Eckert-Maksic: Calculations of pKa Values of Cyclobutacyclopropabenzenes
  22. Ingrid Bazanyova: Torsional dependence of spin density in diphenylamine type antioxidants
  23. Adelia Aquino and H. Lischka: Excited-State Intramolecular Proton Transfer: A Survey of Potential Energy Surfaces
  24. A. Aquino, D. Tunega, G. Haberhauer, M.H. Gerzabek and Hans Lischka: Catalytic effect of clay mineral surfaces on amide bond formation - a theoretical study
  25. Katarzyna Kowalska, Monika Musia\l and Stanis\law Kucharski: Vibrational frequencies for excited states of selected diatomic molecules with Equation-of-Motion Coupled Cluster method
  26. Imre Berente: To be announced


2004-09-15