Extension of linear-scaling divide-and-conquer-based correlation method to coupled cluster theory with singles and doubles excitations

Journal of Chemical Physics

Volumn 129, Issue 4, 2008, Pages

  Kobayashi, Masato ^a,b   Nakai, Hiromi ^a  

^a WASEDA UNIVERSITY   (Japan)

^b INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CHLORINE COMPOUNDS; COSTS; FINANCE; LEARNING SYSTEMS;

CALCULATION TIME; COMPUTATIONAL COSTS; COMPUTER MEMORIES; CORRELATION ENERGIES; COUPLED CLUSTERS; COUPLED-CLUSTER THEORY; DIVIDE-AND-CONQUER; ENERGY DENSITY ANALYSIS; HARTREE-FOCK METHODS; NUMERICAL APPLICATIONS; ORBITALS;

CORRELATION METHODS;

EID: 49149084267     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2956490     Document Type: Article

References (46)

1. A. Karatsuba and Yu. Ofman, Sov. Phys. Dokl. 7, 595 (1963). 0038-5689
2. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes in Fortran 77, 2nd ed. (Cambridge University Press, Cambridge, England, 1992).
3. W. Yang, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.66.1438 66, 1438 (1991).
4. W. Yang and T. -S. Lee, J. Chem. Phys. 0021-9606 10.1063/1.470549 103, 5674 (1995).
5. T. Akama, M. Kobayashi, and H. Nakai, J. Comput. Chem. 0192-8651 10.1002/jcc.20707 28, 2003 (2007).
6. T. Akama, A. Fujii, M. Kobayashi, and H. Nakai, Mol. Phys. 0026-8976 10.1080/00268970701642267 105, 2799 (2007).
7. M. Kobayashi, T. Akama, and H. Nakai, J. Chem. Phys. 0021-9606 10.1063/1.2388261 125, 204106 (2006).
8. P. R. Surján, Chem. Phys. Lett. 0009-2614 10.1016/j.cplett.2005. 03.024 406, 318 (2005).
9. M. Kobayashi and H. Nakai, Chem. Phys. Lett. 0009-2614 10.1016/j.cplett.2005.12.088 420, 250 (2006).
10. P. Y. Ayala and G. E. Scuseria, J. Chem. Phys. 0021-9606 10.1063/1.478256 110, 3660 (1999).
11. J. Almlöf, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(91)80078-C 181, 319 (1991).
12. M. Häser and J. Almlöf, J. Chem. Phys. 0021-9606 10.1063/1.462485 96, 489 (1992).
13. M. Häser, Theor. Chim. Acta 0040-5744 10.1007/BF01113535 87, 147 (1993).
14. G. Rauhut and P. Pulay, Chem. Phys. Lett. 223, 248 (1996). 0009-2614
15. A. K. Wilson and J. Almlöf, Theor. Chim. Acta 0040-5744 10.1007/BF02329241 95, 49 (1997).
16. M. Kobayashi, Y. Imamura, and H. Nakai, J. Chem. Phys. 0021-9606 10.1063/1.2761878 127, 074103 (2007).
17. H. Nakai, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(02)01151-X 363, 73 (2002).
18. C. Hampel and H. -J. Werner, J. Chem. Phys. 0021-9606 10.1063/1.471289 104, 6286 (1996).
19. M. Schütz and H. -J. Werner, J. Chem. Phys. 0021-9606 10.1063/1.1330207 114, 661 (2001).
20. M. Schütz, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b203994j 4, 3941 (2002).
21. M. Schütz and F. R. Manby, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b304550a 5, 3349 (2003).
22. G. E. Scuseria and P. Y. Ayala, J. Chem. Phys. 0021-9606 10.1063/1.480174 111, 8330 (1999).
23. J. E. Subotnik, A. Sodt, and M. Head-Gordon, J. Chem. Phys. 0021-9606 10.1063/1.2336426 125, 074116 (2006).
24. J. E. Subotnik, A. Sodt, and M. Head-Gordon, J. Chem. Phys. 0021-9606 10.1063/1.2821124 128, 034103 (2008).
25. O. Christiansen, P. Manninen, P. Jørgensen, and J. Olsen, J. Chem. Phys. 0021-9606 10.1063/1.2173249 124, 084103 (2006).
26. S. Li, J. Ma, and Y. Jiang, J. Comput. Chem. 0192-8651 10.1002/jcc.10003 23, 237 (2002).
27. S. Li, J. Shen, W. Li, and Y. Jiang, J. Chem. Phys. 0021-9606 10.1063/1.2244566 125, 074109 (2006).
28. N. Flocke and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.1811606 121, 10935 (2004).
29. D. G. Fedorov and K. Kitaura, J. Chem. Phys. 0021-9606 10.1063/1.2007588 123, 134103 (2005).
30. R. S. Mulliken, J. Chem. Phys. 0021-9606 10.1063/1.1740588 23, 1833 (1955).
31. R. K. Nesbet, Adv. Chem. Phys. 14, 1 (1969). 0065-2385
32. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. J. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. 0192-8651 10.1002/jcc.540141112 14, 1347 (1993).
33. P. Piecuch, S. A. Kucharski, K. Kowalski, and M. Musial, Comput. Phys. Commun. 0010-4655 10.1016/S0010-4655(02)00598-2 149, 71 (2002).
34. W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys. 0021-9606 10.1063/1.1677527 56, 2257 (1972).
35. A. P. Rendell, T. J. Lee, and A. Komornicki, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(91)87003-T 178, 462 (1991).
36. J. L. Bentz, R. M. Olson, M. S. Gordon, M. W. Schmidt, and R. A. Kendall, Comput. Phys. Commun. 176, 589 (2007). 0010-4655
37. R. M. Olson, L. B. Jonathan, R. A. Kendall, M. W. Schmidt, and M. S. Gordon, J. Chem. Theory Comput. 1549-9618 10.1021/ct600366k 3, 1312 (2007).
38. T. Janowski, A. R. Ford, and P. Pulay, J. Chem. Theory Comput. 1549-9618 10.1021/ct700048u 3, 1368 (2007).
39. A. P. Rendell and T. J. Lee, J. Chem. Phys. 0021-9606 10.1063/1.468148 101, 400 (1994).
40. H. Nakai, D. Sakura, A. Fujii, T. Akama, and M. Kobayashi (unpublished).
41. Q. Zhao and W. Yang, J. Chem. Phys. 0021-9606 10.1063/1.468776 102, 9598 (1995).
42. M. Urban, J. Noga, S. J. Cole, and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.449067 83, 4041 (1985).
43. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(89)87395-6 157, 479 (1989).
44. K. Kowalski and P. Piecuch, J. Chem. Phys. 0021-9606 10.1063/1.481769 113, 18 (2000).
45. S. Hirata, I. Grabowski, M. Tobita, and R. J. Bartlett, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(01)00897-1 345, 475 (2001).
46. S. Hirata, R. Podeszwa, M. Tobita, and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.1637577 120, 2581 (2004).