New parallel algorithm for MP2 energy gradient calculations

by Ishimura, Kazuya; Pulay, Peter; Nagase, Shigeru

A new parallel algorithm has been developed for calculating the analytic energy derivatives of full accuracy second order Moller-Plesset perturbation theory (MP2). Its main projected application is the optimization of geometries of large molecules, in which noncovalent interactions play a significant role. The algorithm is based on the two-step MP2 energy calculation algorithm developed recently and implemented into the quantum chemistry program, GAMESS. Timings are presented for test calculations on taxol (C47H51NO14) With the 6-31G and 6-31G(d) basis sets (660 and 1032 basis functions, 328 correlated electrons) and luciferin (C11H8N2O3S2) with aug-cc-pVDZ and aug-cc-pVTZ (530 and 1198 basis functions, 92 correlated electrons). The taxol 6-31G(d) calculations are also performed with up to 80 CPU cores. The results demonstrate the high parallel efficiency of the program. (c) 2007 Wiley Periodicals, Inc.

Journal
Journal of Computational Chemistry
Volume
28
Issue
12
Year
2007
Start Page
2034
ISBN/ISSN
1096-987X; 0192-8651
DOI
10.1002/jcc.20731