Date: Sat, 23 Aug 2003 14:58:40 +0300 From: QSCP VIII To: qscp8@chem.uoa.gr Subject: QSCP VIII - Last reminder Dear QSCP VIII participant, QSCP VIII is starting in one week on Spetses Island. The tentative list of participants includes nearly 130 names. Only half of them have given us (the Organizing Committee) a clear indication that they are actually still interested in comming. We would appreciate a note from those people who are not coming to Spetses indicating their intentions. Furthermore, we are confident that a fair number of prospective participants are indeed coming, but we have no idea when. We intend to have at least one person posted at the Athens airport and at the ports of Piraeus and Spetses to help with directions and tickets. These contact persons need to know when to expect who. We also need to know what tickets to buy in advance for the boat trip. Such tickets need to be ordered by Tuesday. If somebody arrives in Piraeus after the last scheduled boat trip, there are ways to get to Spetses, but they require advance planning. The full program of activities for QSCP VIII has been posted on the workshop webpages (http://jupiter.chem.uoa.gr/qscp8/) a couple weeks ago. It includes three full days of talks (Sunday, Monday, Wednesday) plus a few talks on Thursday with a total of 35 speakers, a welcome meeting on Saturday night, a day excursion on Eastern Peloponnese on Tuesday, a poster session on the same day (although all 30+ posters will be on display for the full duration of the workshop), and a formal banquet on Wednesday night. If you have not had the chance to see the program, it is included at the end of this message. I wish you a pleasant trip to Greece and a rewarding scientific meeting. Aristides Mavridis Chairman of the QSCP VIII Organizing Committee ----------------------------------------------------------------------------- 8th European Workshop on Quantum Systems in Chemistry and Physics QSCP VIII Activities Program Saturday, 30 August 2003 19:30-20:00 A. Mavridis Welcome address followed by dinner Sunday, 31 August 2003 9:00 - 11:00 S. Wilson (Chair) 9:00 - 9:50 R. Bartlett New Developments in Coupled-Cluster Theory: What Have We Learned? 10:00 - 10:25 J. Pittner Progress in the Multireference Brillouin-Wigner Coupled Cluster Method:Size-Extensivity by a Continuous Transition from BWPT to RSPT; MRCC with Iterative Connected Triple Excitations 10:30 - 10:55 P. Maslen Ab-initio Geometry Optimization of Biomolecules and Large Floppy Molecules via Simultaneous Optimization of Wavefunction and Geometry 11:00 - 11:30 Coffee break 11:30 - 13:00 I. Hubac (Chair) 11:30 - 11:55 J. Harrison On the Role of the Electron Density Difference in the Interpretation of Molecular Physics 12:00 - 12:25 P. Karafiloglou General order density matrices in orbital spaces and their chemical meaning 12:30 - 12:55 M. A. Nascimento What is Resonance? 13:00 - 17:00 Lunch break 17:00 - 20:00 E. Brändas (Chair) 17:00 - 17:25 J. Maruani An ansatz for estimating 1s, 2s and 2p core ionization energies in molecules involving heavy atoms 17:30 - 17:55 N. Bacalis The general Eckart theorem for excited atomic states atempted by a generalization of Laguerre orbitals 18:00 - 18:30 Coffee break 18:30 - 18:55 O. Castaño A new theoretical approach for the description of anti-Arrhenius "non-vertical" triplet energy transfer processes in terms of accurate non-adiabatic potential energy surfaces. An application to 1,3,5,7-cyclooctatetraene 19:00 - 19:25 M. Telmini R-matrix quantum defects of molecular hydrogen 19:30 - 19:55 J.-P. Julien Density matrix approach to strongly correlated elctrons materials Monday, 1 September, 2003 9:00 - 11:00 R. Bartlett (Chair) 9:00 - 9:50 W. Kohn Van der Waals Energies and Time-Dependent Density Functional Theory 10:00 - 10:25 A. Theophilou DFT and Optimised Effective Potential Approximation with effective potential expressed as a mapping of the external potential (Applicatios to atoms and molecules) 10:30 - 10:55 T. Gál Differentiability of energy functionals in spin-density-functional theory 11:00 - 11:30 Coffee break 11:30 - 13:00 P. Carsky (Chair) 11:30 - 11:55 N. Gidopoulos An implicit correlation energy functional for parallel-spin electrons 12:00 - 12:25 12:30 - 12:55 C. Coudray The ionisation potentials of MgO clusters containing a substitutional atom 13:00 - 17:00 Lunch break 17:00 - 20:00 I. Kaplan (Chair) 17:00 - 17:25 E. Brändas Are Jordan Blocks Necessary for the Interpretation of Dynamical Processes in Nature? 17:30 - 17:55 A. Gluskov Relativistic quantum chemistry: New QED principle for construction of relativistic orbitals basis’s 18:00 - 18:30 Coffee break 18:30 - 18:55 I. Martin Theoretical study of the photoexcitation, photoionization and photodissociation of CFC compounds in the Earth’s atmosphere 19:00 - 19:25 S. Malinovskaya Quantum mechanics of cooperative laser-electron-nuclear processes in molecular systems - a new trend in quantum chemistry 19:30 - 19:55 S. Wilson Beyond quasi-empirical quantum chemistry Tuesday, 2 September, 2003 9:00 - 17:00 Excursion to Peloponnese (Epidaurus, Nauplion) [optional, free of charge] 18:00 - 19:30 Poster session Wednesday, 3 September, 2003 9:00 - 11:00 J. Harrison (Chair) 9:00 - 9:50 T. Dunning Calculation of Molecular Binding Energies: From van der Waals Interactions to Chemical Bonds 10:00 - 10:25 S. Xantheas Development of the new generation of Intermolecular Interaction Potentials from First Principles Electronic Structure results: The case of Water 10:30 - 10:55 I. Kaplan Nature of the anion formation in clusters of the alkaline-earth elements 11:00 - 11:30 Coffee break 11:30 - 13:00 S. Xantheas (Chair) 11:30 - 11:55 Á. Vibók Ab-initio conical intersections for the Na+H2 system: A four-state study 12:00 - 12:25 E. Lim Can MP2 and HFD Calculations with Small Basis Sets, and Without the BSSE Correction, Account for the Equilibrium Geometries and Binding Energies of Aromatic Clusters? 12:30 - 12:55 R. Broer Exchange interactions in calcium and sodium ladder vanadates 13:00 - 17:00 Lunch break 17:00 - 20:00 T. Dunning (Chair) 17:00 - 17:25 W. Wenzel Molecular Electronics in the weak coupling Limit 17:30 - 17:55 D. Moule An empirical model to simulate the anomalous vibrational state density at high excitation energies 18:00 - 18:30 Coffee break 18:30 - 18:55 V. Srivastava Novel applications of Lowdin-Orthogonalizations 19:00 - 19:25 T. Yamabe Characteristic electronic properties polynuclear aromatic hydrocarbons (PAHs) 19:30 - 19:55 M. L. Senent The roto-torsional spectrum of glycolaldehyde 20:30 Banquet Thursday, 4 September, 2003 9:00 - 11:30 A. Theophilou (Chair) 9:00 - 9:25 V. Aquilanti Molecular dynamics and similarity for clusters and large molecules: Hyperspherical view 9:30 - 9:55 R. Lefebvre Collapse of Transmissivity in Triple-Barriers 10:00 - 10:25 M. Vipin Efficient computing using quantum algorithms: Some glimpses 10:30 - 11:00 Coffee break 11:00 - 11:25 A. Kalemos On the symmetry breaking of BNB. Real or artifactual? 11:30 - 12:00 A. Mavridis Closing Remarks 12:00 End of Workshop Please note that the 5 or 10 minute intervals between talks are allocated for discussion.