The GAMESS-UK electronic structure package: algorithms, developments and applications

Abstract

A description of the ab initio quantum chemistry package GAMESS-UK is presented. The package offers a wide range of quantum mechanical wavefunctions, capable of treating systems ranging from closed-shell molecules through to the species involved in complex reaction mechanisms. The availability of a wide variety of correlation methods provides the necessary functionality to tackle a number of chemically important tasks, ranging from geometry optimization and transition-state location to the treatment of solvation effects and the prediction of excited state spectra. With the availability of relativistic ECPs and the development of ZORA, such calculations may be performed on the entire Periodic Table, including the lanthanides. Emphasis is given to the DFT module, which has been extensively developed in recent years, and a number of other, novel features of the program. The parallelization strategy used in the program is outlined, and detailed speedup results are given. Applications of the code in the areas of enzyme and zeolite catalysis and in spectroscopy are described.

Acknowledgements

The GAMESS-UK program has resulted from the efforts of many researchers: we gratefully acknowledge the collaborative efforts of the following: R.D. Amos, V. Bonacic-Koutecky, R.J. Buenker, C.P. Byrman, L.C.H. van Corler, F. Dijkstra, M. Dupuis, J.J. Engelberts, S. Faas, N.C. Handy, R.J. Harrison, I.H. Hillier, P.J. Knowles, J.H. Langenberg, A.J.H.M. Meyer, T. van Mourik, W. von Niessen, A.P. Rendell, P.J.A. Ruttink, V.R. Saunders, J.G. Snijders, A.J. Stone, P.D. Todorov, D.J. Tozer, J. Verbeek, H.M. Vinkers, A.H. de Vries, P.E. Young and R. Zwaans. We are grateful to those who have supported the developments financially. Much of this work was performed under the auspices of the CCP1 support programme at the CCLRC Daresbury Laboratory with funding from the EPSRC. Work at the University of Utrecht was sponsored by the Stichting Nationale Computerfaciliteiten (National Computing Facilities Foundation, NCF) for the use of supercomputer facilities, with financial support from the Nederlandse Organisatie voor Wetenschappelijk Onderzoek (Netherlands Organization for Scientific Research, NWO). R.W.A.H. acknowledges financial support from NWO grant 700.53.401. We thank Drs. Jarek Nieplocha and Edoardo Aprà (PNNL) for their efforts in porting the GA tools and PeIGS to enable GAMESS-UK to be supported on a wide range of parallel platforms. The QM/MM interfaces have been developed in collaborative projects; CHARMM/GAMESS-UK with the group of B.R. Brooks, while ChemShell development was performed in collaboration with the groups of C.R.A Catlow and W. Thiel. We thank our collaborators in the applications projects described in section 6, in particular A.H. de Vries for the zeolite calculations and M.H. Palmer for the electronic spectra studies. The isocitrate project was conducted in collaboration with M.R de Jonge and the Center for Molecular Design in Vosselaar, Belgium, a division of Janssen Pharmaceutica (a Johnson & Johnson Company). The computer time was supplied by the NWO, through the NCF.