Description
GAMESS-UK is a general purpose ab initio molecular electronic structure
program for performing SCF-, DFT- and MCSCF-gradient calculations,
together with a variety of techniques for post Hartree Fock calculations.
Availability
SuSE 9.3 workstations, SuSE 10.1 workstations (source code only)
Source
GAMESS-UK is maintained and distributed by Computing For Science.
Licence details
We have signed a Joint Software Development Licence with CFS, which gives
us access to the GAMESS-UK source code. The
source code must not be distributed outside the sector. The licence states
that we shall grant a non-exclusive, royalty-free licence to CFS for any
modifications we may make to the code, and that CFS may then sublicence
these modifications to others. The full details are in
/usr/local/shared/gamess-uk/licence.pdf.
If GAMESS-UK is used to obtain a result and that result is published, then
the package must be cited appropriately. An appropriate citation is:
GAMESS-UK is a package of ab initio programs written by M.F. Guest, J.H.
van Lenthe, J. Kendrick, K. Schoffel, and P. Sherwood,
with contributions from R.D. Amos, R.J. Buenker, H.J.J. van Dam, M.
Dupuis, N.C. Handy, I.H. Hillier, P.J. Knowles, V. Bonacic-Koutecky, W.
von Niessen, R.J. Harrison, A.P. Rendell, V.R. Saunders, A.J. Stone,
D.J. Tozer, and A.H. de Vries. The package is derived from the
original GAMESS code due to M. Dupuis, D. Spangler and J. Wendoloski,
NRCC Software Catalog, Vol. 1, Program No. QG01 (GAMESS), 1980.
Instructions for users
On the 10.1 workstations the source code is available in
/usr/local/shared/GAMESS-UK.
On the 9.3 workstations the source is installed in /usr/local/shared/gamess-uk. Some
precompiled binary versions are available in the bin
subdirectory. There is a rungamess script that comes with the
distribution that I have tried to edit to match local conditions that can
be found in /usr/local/shared/bin, ie on the PATH. By default it runs a version
compiled for Pentium IV with the ifc compiler. It will therefore probably
not work on Athlons.
Documentation
The documentation is in the docs subdirectory in
various formats.
Admin notes
CFS prefer to compile GAMESS themselves, but this wasn't possible in our
case. Instead they gave us a Makefile based on my description of our local
systems. See /usr/local/shared/gamess-uk/README_Catherine for
their instructions on 9.3. Also see comments tagged with 'cen1001' in the
Makefile for some things I subsequently changed to make it compile for the
workstations.
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