CCL: Molpro workshop, Tokyo, May 15-16 2006

 Sent to CCL by: "Peter  Knowles" [knowles=molpro.net]
 Dear colleague,
 http://www.molpro.net/workshops/tokyo06
 A two-day training workshop on the quantum chemistry software package Molpro
 will be held in central Tokyo on 15th-16th May, immediately before the ICQC
 Satellite meeting 'Chemical Accuracy and Beyond'.  The workshop will be given by
 Peter Knowles and Hans-Joachim Werner, and will be hosted by HIT Corporation
 Ltd.
 The workshop is aimed at those who already have a reasonable working knowledge
 and experience of quantum chemical calculations, although not necessarily using
 Molpro.  Basic knowlege of Linux and a text editor such as vi or emacs is
 required.  It is strongly recommended that participants bring their own laptop
 computer with a reasonably up to date common linux distribution installed (SuSE
 9.x and 10.x are known to work); in that case, we will help to install all
 necessary additional software, including Molpro.  For those who cannot bring
 such a machine, shared workstations or server login access will be provided.
 The workshop will also make use of HIT's clustered HPC server facility.
 The workshop will start with an introduction to the use of Molpro for electronic
 structure calculations using a large variety of methods.  It will consist
 predominantly of hands-on practical sessions with exercises for input
 preparation, geometry optimization, frequency calculations, thermodynamic
 properties, basis set extrapolation, excited state calculations, molecular
 properties, and visualization.  These sessions will be supported by brief
 presentations that outline the underlying theoretical methods.
 The lectures and exercises will cover Hartree-Fock (HF) and density functional
 theory (DFT), coupled cluster (CC) methods, multiconfiguration self-consistent
 field methods (MCSCF, CASSCF), and multireference electron correlation methods
 (CASPT2, MRCI, MR-ACPF). Particular emphasis will be given to new local electron
 correlation methods with density fitting (DF-LMP2, DF-LMP2-F12, DF-LCCSD(T))
 which will be available in Molpro 2006.1.  The use of such high-level methods in
 QM/MM studies of enzymes will be demonstrated and the current possibilities and
 limitations be discussed.
 Thanks to the generous support of HIT, there is no registration fee, but those
 intending to participate should register as early as possible, as places are
 strictly limited.  No arrangements have been made for accommodation, and
 participants are responsible for organizing this independently.
 For full details, please see the web pages at http://www.molpro.net/workshops/tokyo06
 Regards,
 Peter Knowles and Hans-Joachim Werner
 --
 Prof. Peter J. Knowles
 School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10
 3AT, UK
 WWW http://www.cardiff.ac.uk/chemy/staff/knowles.html