ChemShell-3.4.2

See external link: http://www.cse.scitech.ac.uk/ccg/software/chemshell/

The license covers the ChemShell code, not the stand alone quantum chemistry or MD codes to which ChemShell provides interfaces. UK academic groups should use the Royalty Free licence and do not need to make a payment. This is an institution/ group license.

The Royalty free Academic License states: "CCLRC grants the Licensee an indefinite, non-exclusive, non-transferable, royalty free licence to use, copy, modify, and enhance the Chemshell Software during the Licence Period on the terms and conditions of this Agreement. The Chemshell Software the software distributed by CCLRC from time to time as part of the Chemshell Software Suite, except the GNU Software."

Publications making use of the software should contain a proper acknowledgement by reference to:

(1) ChemShell, a Computational Chemistry Shell, see external link: http://www.chemshell.org

If the program has been locally modified, the nature of the modifications should be outlined.

If the QM/MM implementation within ChemShell has been used to obtain the results, please provide a citation to the following publication:

(2) "QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis" P. Sherwood, A.H. de Vries, M.F. Guest, G. Schreckenbach, C.R.A. Catlow, S.A. French, A.A. Sokol, S.T. Bromley, W. Thiel, A.J. Turner, S. Billeter, F. Terstegen, S. Thiel, J. Kendrick, S.C. Rogers, J. Casci, M. Watson, F. King, E. Karlsen, M. Sjøvoll, A. Fahmi, A. Schäfer, Ch. Lennartz, J. Mol. Struct. (Theochem.) 2003, 632, 1, mentioning, where appropriate the authors of the specific programs used.

ChemShell has been installed on the system and can be invoked using the

module load chemsh/3.4.2

You can find documentation (including tutorial) and examples in the directory /gpfs/packages/chemsh/3.4.2/chemsh-3.4.2/ .