Describing electron correlation effects in the framework of the elongation method-elongation-MP2: Formalism, implementation and efficiency

Journal of Computational Chemistry

Volumn 31, Issue 8, 2010, Pages 1733-1740

  Makowski, Marcin ^a,b   Korchowiec, Jacek ^a,b   Gu, Feng Long ^a   Aoki, Yuriko ^a,c  

^a KYUSHU UNIVERSITY   (Japan)

^b JAGIELLONIAN UNIVERSITY   (Poland)

^c JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

Elongation method; Linear scaling; Local methods; Perturbation theory

Indexed keywords

AB INTIO; ELECTRON CORRELATION EFFECT; ELONGATION METHOD; FURTHER DEVELOPMENT; LINEAR SCALING; LOCAL METHODS; MODEL SYSTEM; PERTURBATION THEORY;

CORRELATION DETECTORS; ELECTRON CORRELATIONS; ELECTRON DENSITY MEASUREMENT; ELONGATION;

PERTURBATION TECHNIQUES;

EID: 77952331250     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21462     Document Type: Article

References (30)

1. Rudberg, E.; Rubensson, E. H.; Satek, P. J Chem Phys 2008, 128, 184106.
2. Ijegami, T.; Ishida, T.; Fedorov, D. G.; Kitaura, K.; Inadomi, Y.; Umeda, H.; Yokokawa, M.; Sekiguchi, S. Proceedings of Supercomputing, 2005, IEEE Computer Society, Seatle, WA, 2005, p. 10.
3. White, C. A.; Johnson, B. G.; Gill, P. M. W.; Head-Gordon, M. Chem Phys Lett 1996, 253, 268.
4. Schwegler, E.; Challacombe, M. J Chem Phys 1996, 105, 2726.
5. Stratmann, R. E.; Scuseria, G. E.; Frisch, M. J. Chem Phys Lett 1996, 257, 213.
6. Li, X. S.; Millam, J. M.; Scuseria, G. E.; Frisch, M. J.; Schlegel, H.B. J Chem Phys 2003, 119, 7651.
7. Yang, W. T. Phys Rev Lett 1991, 66, 1438.
8. Kitaura, K.; Ikeo, E.; Asada, T.; Nakano, T.; Uebayasi, M. Chem Phys Lett 1999, 313, 701.
9. Kirtman, B.; de Melo, C. J Chem Phys 1981, 75, 459.
10. Mochizukia, Y.; Yamashita, K.; Murase, T.; Nakano, T.; Fukuzawa, K.; Takematsu K.; Watanabe, H.; Tanaka, S. Chem Phys Lett 2008, 457, 396.
11. Kobayashi, M.; Akama, T.; Nakai H. J Chem Phys 2006, 125, 204106.
12. Szekeres, Z.; Surjan, P. R. Chem Phys Lett 2003, 369, 125.
13. Saebo, S.; Pulay, P. Annu Rev Phys Chem 1993, 44, 213.
14. Manby, F. R.; Werner, H.-J.; Adler, T. B.; May, A. J. J Chem Phys 2006, 124, 94103.
15. Schütz, M.; Manby, F. R. Phys Chem Chem Phys 2003, 5, 3349.
16. Imamura, A.; Aoki, Y.; Maekawa, K. J Chem Phys 1991, 94, 5419.
17. Makowski, M.; Korchowiec, J.; Gu, F. L.; Aoki, A. J Comput Chem 2006, 27, 1603.
18. Gu, F. L.; Aoki, Y.; Korchowiec, J.; Imamura, A.; Kirtman, B. J Chem Phys 2004, 121, 10385.
19. Korchowiec, J.; Gu, F. L.; Imamura, A.; Kirtman, B.; Aoki, Y. Int J Quant Chem 2005, 102, 785.
20. Korchowiec, J; Lewandowski, J; Makowski, M.; Gu, F. L.; Aoki, Y. J Comp Chem (in press).
21. Pomogaev, V.; Gu, F. L.; Pomogaeva, A.; Aoki, Y. Int J Quant Chem 2009, 109, 1328.
22. Pomogaeva, A.; Springborg, M.; Kirtman, B.; Gu, F. L.; Aoki, Y. J Chem Phys 2009, 130, 194106.
23. Pomogaeva, A.; Gu, F. L.; Imamura A.; Aoki, Y. Theo Chim Acta (in press).
24. Orimoto, Y.; Gu, F. L.; Imamura A.; Aoki Y. J Chem Phys 2007, 126, 215104.
25. Häser, M.; Almlöf, J. J Chem Phys 1992, 96, 489.
26. Doser, B.; Lambrecht, D. S.; Ochsenfeld, C. Phys Chem Chem Phys 2008, 10, 3335.
27. Kowalczyk, K. M.Sc. Thesis, Faculty of Chemistry, Jagiellonian University, Krakow, 2009.
28. Schütz, M.; Hetzer, G.; Werner, H.-J. J Chem Phys 1999, 111, 5691.
29. Pipek, J.; Mezey, P. G. J Chem Phys 1989, 90, 4916.
30. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunga, N.; Nguyen, K. A.; Su, S. J.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J Comput Chem 1993, 14, 1347.