Subject: Symposium on "Frontiers in Electronic Structure Calculations"

From: Miri Karni <[email-masked]>
Date: Tue, 24 Nov 1998 12:14:30 +0200 (IST)

-------------------------------------------------------------
      The Institute for Advanced Studies in Theoretical Chemistry
                             **********
      The Lise Meitner - Minerva Center for Computational Chemistry
      -------------------------------------------------------------

            "Frontiers in Electronic Structure Calculations"

                Department of Chemistry, Lecture Hall Number 1
            Technion - Israel Institute of Technology, Haifa, Israel
              http://www.technion.ac.il/technion/chemistry/IASTC/Ap

				   13th December, 1998

09:00 - 09:30	Registration & Welcome Drinks
09:30 - 09:50	Welcome Greetings
                  Chairperson: N. Moiseyev
09:50 - 10:40	Keiji Morokuma: "The ONIOM (our Own N-layered Integrated
                  molecular Orbital and Molecular Mechanics) Method and its
                  Applications to Accurate Calculations of Large
                  Molecular Systems"
10:40 - 11:10	Roi Baer: "Electronic Structure of Large Systems: Towards an
                  order-N ab initio Density Functional Theory"
11:10 - 11:30	Coffee Break
                  Chairperson: D. Kost
11:30 - 12:20	Martin Head-Gordon: "Electron Correlation and Nonorthogonal
                  Orbitals"
12:20 - 13:10	Uzi Kaldor: "High-accuracy Calculations for Heavy and
                  Superheavy Atoms and Molecules"
13:10 - 15:00	Lunch
                  Chairperson: B. Gerber
15:00 - 15:50	Richard A. Friesner: "Scalable Correlated Ab Initio Quantum
                  Chemical Calculations: From Small Molecules to Proteins"
15:50 - 16:40	Sason Shaik: "Some Attempts at "Marrying" VB and DF Theories"
16:40 - 17:20	Coffee Break
                  Chairperson: A. Goldblum
17:20 - 18:00	Frank Weinhold: "NBO/NRT Analysis of Main Group and Transition
                  Metal Ions: Bond Ionicity, Electronegativity, and
                  Ionic-Covalent Transitions"
18:00 - 19:45	POSTER SESSION & Coffee Break
20:00	            Conference Dinner

    					14th December, 1998

                  Chairperson: R. Pauncz
09:00 - 09:50	Sigrid D. Peyerimhoff: "Spectroscopy of Molecules and Clusters
                  by Computational Methods"
09:50 - 10:40	Joachim Sauer: "Combining Quantum Mechanics and Interatomic
                  Potential Functions for Structure, Spectroscopy and Reactivity
                  of Large Systems"
10:40 - 11:10	Coffee Break
                  Chairperson: S. Shaik
11:10 - 12:00	Jurgen Gauss - The Lise Meitner Lecture: "Spin-restricted
                  Coupled-cluster Theory for the Treatment of Open-shell
                  Systems"
                  Chairperson: S. Hoz
12:00 - 12:30	Uri Peskin: "Models for Nearest Neighbour Effects on Proton
                  Transfer Rates in a Crystalline Environment: A Combined
                  Experimental and Theoretical Approach"
12:30 - 13:00	Andreas Dreuw: "Free Stable Mixed Silicon-carbon Dianions"
13:00 - 14:30 	Lunch
			Chairperson: A. Pross
14:30 - 15:20	Harold Basch: "Theoretical Reaction Mechanisms in
                  Catalytic and Enzymatic Systems"
15:20 - 16:10	Wolfram Koch: "Transition Metal Compounds: Accurate 
	          Calculations and Mechanistic Studies"
16:10 - 16:40	Coffee Break
			Chairperson: B. Fuchs
16:40 - 17:10	Jan M. L. Martin: "Benchmark ab initio Thermochemistry for 
		  First- and Second-row Molecules by Means of Systematic
                  Basis	Set Extrapolations"
17:10 - 18:00	Helmut Schwarz: "Theory-enforced Re-investigation of the 
	          Origin of Unprecedently Large Metal-carbon Bond Strength 
                  in [Pd-CH2I]+"
18:00 - 18:30	Closing Comments

******************************************************************************

Dr. Miri Karni                                    
Department of Chemistry                             
Technion - Israel Institute of Technology          
Haifa 32000
Israel

e-mail: [email-masked]
FAX:972-4-8233735
PHONE:972-4-8293056

******************************************************************************