Molpro workshop, Tokyo, May 2006

A two-day training workshop on the quantum chemistry software package Molpro will be held in central Tokyo (see here for details) 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, which should either be fitted with a reasonably up to date common Linux distribution (SuSE 9.x and 10.x are known to work), or be a Windows or Linux machine with at least 4Gb free disk space. In either 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.

The workshop is generously supported by HIT, but for participants resident in Japan there will be a registration fee, to cover costs. 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.