From: chemistry-request at
To: chemistry-request at
Date: Tue Jan 17 11:22:08 2006
Subject: 06.05.15 Two-day Molpro (Quantum Chemistry Package) Workshop, Tokyo, Japan
Two-day Molpro (Quantum Chemistry Package) Workshop
May 15-16, 2006
Tokyo, Japan

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

For full details, please see the web pages at

Peter Knowles and Hans-Joachim Werner

Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place,
Cardiff CF10 3AT, UK
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