New parallel algorithm for MP2 energy gradient calculations
Copyright 2007 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 28(2007), 12 vom: 05. Sept., Seite 2034-42 |
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| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2007
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article |
| Zusammenfassung: | Copyright 2007 Wiley Periodicals, Inc. 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 |
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| Beschreibung: | Date Completed 05.09.2007 Date Revised 28.06.2007 published: Print Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |