The orbital-specific-virtual local coupled cluster singles and doubles method

Journal of Chemical Physics

Volumn 136, Issue 14, 2012, Pages

  Yang, Jun ^a   Chan, Garnet Kin Lic ^a   Manby, Frederick R ^b   Schütz, Martin ^c   Werner, Hans Joachim ^d  

^a Department of Molecular Biology and Genetics   (United States)

^b UNIVERSITY OF BRISTOL   (United Kingdom)

^c UNIVERSITY OF REGENSBURG   (Germany)

^d UNIVERSITY OF STUTTGART   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS FUNCTIONS; BASIS SETS; COMPACT REPRESENTATION; COMPUTATIONAL TIME; COUPLED CLUSTERS; COUPLED-CLUSTER SINGLES AND DOUBLES; DOMAIN ERRORS; ENERGY THRESHOLDS; PERTURBATION THEORY; PRACTICAL CALCULATION; SYSTEMATIC CONTROL; TENSOR FACTORIZATION;

NUMERICAL METHODS;

CLUSTER ANALYSIS;

EID: 84859970263     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3696963     Document Type: Article

References (79)

1. J. Yang, Y. Kurashige, F. R. Manby, and G. K. L. Chan, J. Chem. Phys. 134, 044123 (2011).
2. U. Benedikt, A. A. Auer, M. Espig, andW. Hackbusch, J. Chem. Phys. 134, 054118 (2011).
3. J. L. Whitten, J. Chem. Phys. 58, 4496 (1973).
4. N. H. F. Beebe and J. Linderberg, Int. J. Quantum Chem. 7, 683 (1977).
5. D. W. O'Neal and J. Simons, Int. J. Quantum Chem. 36, 673 (1989).
6. H. Koch, A. Sánchez de Merás, and T. B. Pedersen, J. Chem. Phys. 118, 9481 (2003).
7. T. Kinoshita, O. Hino, and R. J. Bartlett, J. Chem. Phys. 119, 7756 (2003).
8. F. Aquilante, T. B. Pedersen, and R. Lindh, J. Chem. Phys. 126, 194106 (2007).
9. F. Aquilante and T. B. Pedersen, Chem. Phys. Lett. 449, 354 (2007).
10. F. Weigend, M. Kattannek, and R. Ahlrichs, J. Chem. Phys. 130, 164106 (2009).
11. T. S. Chwee and E. A. Carter, J. Chem. Phys. 132, 074104 (2010).
12. H.-J. Werner, F. R. Manby, and P. J. Knowles, J. Chem. Phys. 118, 8149 (2003).
13. F. R. Manby, J. Chem. Phys. 119, 4607 (2003).
14. M. Schütz and F. R. Manby, Phys. Chem. Chem. Phys. 5, 3349 (2003).
15. H.-J. Werner and M. Schütz, J. Chem. Phys. 135, 144116 (2011).
16. P. Pulay, Chem. Phys. Lett. 100, 151 (1983).
17. S. Saebø and P. Pulay, Chem. Phys. Lett. 113, 13 (1985).
18. P. Pulay and S. Saebø, Theor. Chim. Acta 69, 357 (1986).
19. S. Saebø and P. Pulay, J. Chem. Phys. 86, 914 (1987).
20. S. Saebø and P. Pulay, J. Chem. Phys. 88, 1884 (1988).
21. T. L. Barr and E. R. Davidson, Phys. Rev. A 1, 644 (1970).
22. A. G. Taube and R. J. Bartlett, Collect. Czech. Chem. Commun. 70, 837 (2005).
23. A. G. Taube and R. J. Bartlett, J. Chem. Phys. 128, 164101 (2008).
24. A. Landau, K. Khistyaev, S. Dolgikh, and A. I. Krylov, J. Chem. Phys. 132, 014109 (2010).
25. Z. Rollik and M. Kállay, J. Chem. Phys. 135, 104111 (2011).
26. C. Edmiston and M. Krauss, J. Chem. Phys. 42, 1119 (1965).
27. W. Meyer, Int. J. Quantum Chem. S5, 341 (1971).
28. W. Meyer, J. Chem. Phys. 58, 1017 (1973).
29. R. Ahlrichs, F. Driessler, H. Lischka, V. Staemmler, and W. Kutzelnigg, J. Chem. Phys. 62, 1235 (1975).
30. V. Staemmler and R. Jaquet, Theor. Chim. Acta 59, 487 (1981).
31. F. Neese, F. Wennmohs, and A. Hansen, J. Chem. Phys. 130, 114108 (2009).
32. F. Neese, A. Hansen, and D. G. Liakos, J. Chem. Phys. 131, 064103 (2009).
33. A. Hansen, D. G. Liakos, and F. Neese, J. Chem. Phys. 135, 214102 (2011).
34. Y. Kurashige, J. Yang, G. K. L. Chan, and F. R. Manby, "Optimization of orbital-specific virtuals in local Møller-Plesset perturbation theory," J. Chem. Phys. (submitted).
35. J.E. Subotnik and M. Head-Gordon, J. Chem. Phys. 123, 064108 (2005).
36. J. E. Subotnik, A. Sodth, andM. Head-Gordon, J. Chem. Phys. 125, 074116 (2006).
37. J. E. Subotnik, A. Sodth, andM. Head-Gordon, J. Chem. Phys. 128, 034103 (2008).
38. G. E. Scuseria and P. Y. Ayala, J. Chem. Phys. 111, 8330 (1999).
39. A. Auer and M. Nooijen, J. Chem. Phys. 125, 024104 (2006).
40. C. Hampel and H.-J. Werner, J. Chem. Phys. 104, 6286 (1996).
41. M. Schütz and H.-J. Werner, Chem. Phys. Lett. 318, 370 (2000).
42. M. Schütz, J. Chem. Phys. 113, 9986 (2000).
43. M. Schütz and H.-J. Werner, J. Chem. Phys. 114, 661 (2001).
44. M. Schütz, J. Chem. Phys. 116, 8772 (2002).
45. M. Schütz, Phys. Chem. Chem. Phys. 4, 3941 (2002).
46. T. B. Adler and H.-J. Werner, J. Chem. Phys. 135, 144117 (2011).
47. H.-J. Werner and K. Pflüger, Annu. Rep. Comp. Chem. 2, 53 (2006).
48. P. Pulay, S. Saebø, and W. Meyer, J. Chem. Phys. 81, 1901 (1984).
49. G. E. Scuseria, C. L. Janssen, and H. F. Schaefer III, J. Chem. Phys. 89, 7382 (1988).
50. C. Hampel, K. A. Peterson, and H.-J. Werner, Chem. Phys. Lett. 190, 1 (1992).
51. M. Schütz, G. Hetzer, and H.-J. Werner, J. Chem. Phys. 111, 5691 (1999).
52. R. Mata and H.-J. Werner, J. Chem. Phys. 125, 184110 (2006).
53. R. Mata and H.-J. Werner, Mol. Phys. 105, 2753 (2007).
54. D. Kats and M. Schütz, J. Chem. Phys. 131, 124117 (2009).
55. K. Freundorfer, D. Kats, T. Korona, and M. Schütz, J. Chem. Phys. 133, 244110 (2010).
56. J. W. Boughton and P. Pulay, J. Comput. Chem. 14, 736 (1993).
57. A. E. Reed, R. B. Weinstock, and F. Weinhold, J. Chem. Phys. 83, 735 (1985).
58. J. Pipek and J. Ladik, Chem. Phys. 102, 445 (1986).
59. A. E. Reed and F. Weinhold, J. Chem. Phys. 83, 1736 (1985).
60. H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, and M. Schütz, WIRES Comput. Mol. Sci. 2, 242 (2012).
61. H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. Schütz, et al. MOLPRO, development version 2010.2, a package of ab initio programs (2011), see http://www.molpro.net.
62. T. B. Adler, H.-J. Werner, and F. R. Manby, J. Chem. Phys. 130, 054106 (2009).
63. See supplementary material at http://dx.doi.org/10.1063/1.3696963 for relevant cartesian coordinates of studied molecules.
64. F. Weigend, A. Köhn, and C. Hättig, J. Chem. Phys. 116, 3175 (2001).
65. K. A. Peterson, T. B. Adler, and H.-J. Werner, J. Chem. Phys. 128, 084102 (2008).
66. J. G. Hill, K. A. Peterson, G. Knizia, and H.-J.Werner, J. Chem. Phys. 131, 194105 (2009).
67. T. Helgaker, W. Klopper, H. Koch, and J. Noga, J. Chem. Phys. 106, 9639 (1997).
68. A. Karton and J. Martin, Theor. Chem. Acc. 115, 330 (2006).
69. R. A. Mata, H.-J. Werner, S. Thiel, and W. Thiel, J. Chem. Phys. 128, 025104 (2008).
70. F. Claeyssens, J. N. Harvey, F. R. Manby, R. A. Mata, A. J. Mulholland, K. E. Ranaghan, M. Schütz, S. Thiel, W. Thiel, and H.-J. Werner, Angew. Chem. 118, 7010 (2006).
71. J. Pipek and P. G. Mezey, J. Chem. Phys. 90, 4916 (1989).
72. P. Jureĉka, J. Šponer, J. Ĉerný, and P. Hobza, Phys. Chem. Chem. Phys. 8, 1985 (2006).
73. M. Schütz, G. Rauhut, and H.-J. Werner, J. Phys. Chem. A 102, 5997 (1998).
74. J. G. Hill, J. A. Platts, and H.-J. Werner, Phys. Chem. Chem. Phys. 8, 4072 (2006).
75. M. Schütz, W. Klopper, and H.-P. Lüthi, J. Chem. Phys. 103, 6114 (1995).
76. O. Marchetti and H.-J. Werner, Phys. Chem. Chem. Phys. 10, 3400 (2008).
77. O. Marchetti and H.-J. Werner, J. Phys. Chem. A 113, 11580 (2009).
78. H.-J. Werner, J. Chem. Phys. 129, 101103 (2008)
79. T. B. Adler and H.-J. Werner, J. Chem. Phys. 130, 241101 (2009).