New parallel algorithm for MP2 energy gradient calculations

Abstract: A new parallel algorithm has been developed for calculating the analytic energy derivatives of full accuracy second order Møller-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. q 2007 Wiley Periodicals, Inc. J Comput Chem 28: 2034–2042, 2007 Key words: MP2 energy gradient; para...

• Type: Journal
• Year: 2007
• Where: JCC
• Authors: Kazuya Ishimura, Peter Pulay, Shigeru Nagase
• Keywords: JCC 2007, Large Molecule, MP2 Energy, Parallel Algorithm