A new parallel algorithm of MP2 energy calculations

Journal of Computational Chemistry

Volumn 27, Issue 4, 2006, Pages 407-413

  Ishimura, Kazuya ^a   Pulay, Peter ^b   Nagase, Shigeru ^a  

^a INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

^b UNIVERSITY OF ARKANSAS   (United States)

Author keywords

Large molecule; MP2 energy; Parallel algorithm

Indexed keywords

LARGE MOLECULE; M011ER-PLESSET PERTURBATION THEORY (MP2; MP2 ENERGY;

MOLECULES; ORGANIC COMPOUNDS; PARALLEL ALGORITHMS; PERTURBATION TECHNIQUES; PROGRAM PROCESSORS;

ELECTRIC POWER MEASUREMENT;

LUCIFERIN; PACLITAXEL;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; PHYSICAL CHEMISTRY;

ALGORITHMS; CHEMISTRY, PHYSICAL; COMPUTER SIMULATION; FIREFLY LUCIFERIN; MODELS, MOLECULAR; PACLITAXEL;

EID: 33644902900     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20348     Document Type: Article

References (36)

1. Møller, C.; Plesset M. S. Phys Rev 1934, 46, 618.
2. Saebo, S.; Pulay, P. Annu Rev Phys Chem 1993, 44, 213.
3. Boughton, J. W.; Pulay, P. Int J Quantum Chem 1993, 47, 49.
4. Rauhut, G; Pulay, P.; Werner, H.-J. J Comput Chem 1998, 19, 1241.
5. Hetzer, G.; Pulay, P.; Werner, H.-J. Chem Phys Lett 1998, 290, 143.
6. Maslen, P. E.; Head-Gordon, M. Chem Phys Lett 1998, 293, 102.
7. Hetzer, G.; Schütz, M.; Stoll, H.; Werner, H.-J. J Chem Phys 2000, 113, 9443.
8. Saebo, S.; Pulay, P. J Chem Phys 2001, 115, 3975.
9. Nakao, Y.; Hirao, K. J Chem Phys 2004, 120, 6375.
10. Feyereisen, M. W.; Fitzgerald, G.; Komonicki, A. Chem Phys Lett 1993, 208, 359.
11. Vahtras, O.; Almlöf, J.; Feyereisen, M. W. Chem Phys Lett 1993, 213, 514.
12. Bernholdt, D. E.; Harrison, R. J. Chem Phys Lett 1996, 250, 477.
13. Weigend, F.; Häser. M.; Patzelt, H.; Ahlrichs, R. Chem Phys Lett 1998, 294, 143.
14. Almlöf, J. Chem Phys Lett 1991, 181, 319.
15. Häser, M.; Almlöf, J. J Chem Phys 1992, 96, 489.
16. Wilson, A. K.; Almlöf. J Theor Chem Acc 1997, 87, 147.
17. Ayala, P. Y.; Scuseria, G. E. J Chem Phys 1999, 110, 3660.
18. Whiteside, R. A.; Binkley, J. S.; Colvin, M. E.; Schaefer, H. F., III. J Chem Phys 1987, 86, 2185.
19. Watts, J. D.; Dupuis, M. J Comput Chem 1988, 8, 158.
20. Limaye, A. C.; Gadre, S. R. J Chem Phys 1994, 100, 1303.
21. Limaye, A. C. J Comput Chem 1997, 18, 552.
22. Márquez, A. M.; Dupuis, M. J Compt Chem 1995, 16, 395.
23. Nielsen, I. M. B.; Seidl, E. T. J Comput Chem 1995, 16, 1301.
24. Bernholdt, D. E.; Harrison. R. J. J Chem Phys 1995, 102, 9582.
25. Wong, A. T.; Harrison, R. J.; Rendell, A. P. Theoret Chim Acta 1996, 93, 317.
26. Schütz, M.; Lindh, R. Theoret Chim Acta 1997, 95, 13.
27. Sosa, C. P.; Ochterski, J.; Carpenter, J.; Frisch, M. J. J Cotnput Chem 1998, 19, 1053.
28. Fletcher, G. D.; Schmidt, M. W.; Gordon, M. S. Adv Chem Phys 1999, 110, 267.
29. Baker, J.; Pulay, P. J Comput Chem 2002, 23, 1150.
30. Pulay, P.; Saebo, S.; Wolinski, K. Chem Phys Lett 2001, 344, 543.
31. Saebo, S.; Almlöf, J. Chem Phys Lett 1989, 154, 83.
32. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. J.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J Comput Chem 1993, 14, 1347.
33. Fletcher, G. D.; Schmidt, M. W.; Bode, B. M.; Gordon, M. S. Comput Phys Commun 2000, 128, 190.
34. Abramowitz, M.; Stegun, I. A., Eds.; Handbook of Mathematical Functions; Dover: New York, 1972.
35. Horn, H.; Weiss, H.; Häser, M.; Ehrig, M.; Ahlrichs, R. J Comput Chem 1991, 12, 1058.
36. Almlöf, J. In Lecture Notes in Quantum Chemistry II; Roos, B. O., Ed.; Springer: Berlin, 1994, p. 1.