Subject: Molpro Workshop

From: Peter Knowles <KnowlesPJ !v! Cardiff.ac.uk>
Date: Fri, 18 Feb 2005 11:23:39 +0000

Molpro Workshop
5th - 6th April 2005, Imperial College London

The EPSRC National Service for Computational Chemistry Software will be 
holding a two-day training workshop on the software package Molpro. The 
workshop will be held in the Chemistry Department at Imperial College 
London, United Kingdom on the 5th and 6th April 2005 and will be given 
by Professor Peter Knowles (Cardiff University) and Professor 
Hans-Joachim Werner (University of Stuttgart).

The Molpro package for first-principles electronic structure computation
(http://www.molpro.net) is oriented towards accurate and efficient 
description of electron correlation effects. It has particular strengths 
in the areas of strong static correlation (multireference methods), and 
also low-scaling methods for large molecules (local correlation), and 
these areas will be addressed in the workshop. The workshop is suitable 
for those with some knowledge of quantum chemistry, but no previous 
experience with Molpro is required.

The workshop will consist of 50% lectures and 50% practical sessions.
Topics to be covered include

      * Overview of Molpro, its capabilities, and how to control it.
      * Geometry, basis-sets, Hartree-Fock and Kohn-Sham calculations.
      * Overview of single-reference correlation methods for closed-shell
and high-spin open-shell molecules
      * Basis sets for correlation, extrapolation and counterpoise
techniques, application to structure and thermochemistry
      * Static correlation and excited states: the MCSCF method
      * Multireference methods for dynamic correlation: MRCI and CASPT2
      * Local correlation methods
      * Case studies and Q&A

Further information about the workshop can be found at the NSCCS web
site, http://www.nsccs.ac.uk .  Although the workshop is intended for
users and potential users of the UK NSCCS service, a number of places
for non-UK researchers are available now, and further places might be
released after the 11 March registration closing date, according to demand.