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Parallel Computing in Computational Chemistry

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This paper outlines various tools and techniques for the parallelization of quantum chemistry codes; in particular, for the electronic structure code GAMESS. A general overview of the parallel capabilities of GAMESS are also presented. The parallelization of quantum chemistry codes has become a very active area of research over the last decade(1,2,3,4). Until recently, most of this research has dealt with self-consistent field (SCF) theory(1). However, in the last few years parallel implementations of post-SCF methods have been presented (2). Most of the post-SCF methods and analytic Hessians for SCF wavefunctions face the substantial problem of parallelizing the atomic orbital (AO) integral to molecular orbital (MO) integral transformation (3). The objective of this paper is to provide general information about the parallel implementation of GAMESS. The following sections are presented in this paper: (A) a brief overview of the functionality of the ab initio code GAMESS (General Atomic and Molecular Electronic Structure System); (B) a short discussion of the model, software, and general ideas used to parallelize GAMESS; (C) spécifics concerning the parallelization of the SCF; (D) discussion concerning the AO to MO integral transformation; (E) the transformation as applied to multi-configuration SCF (MCSCF); (F) the transformation as applied to analytic Hessians; (G) a brief overview of the parallel MP2 code; and (H) conclusions and future areas of research will be discussed.


Reprinted (adapted) with permission from ACS Symposium Series, vol. 592, Prallel Computing in Computational Chemistry, chapter 2 (1994): 16, doi:10.1021/bk-1995-0592.ch002. Copyright 1995 American Chemical Society.

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American Chemical Society



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