A near linear-scaling smooth local coupled cluster algorithm for electronic structure

Journal of Chemical Physics

Volumn 125, Issue 7, 2006, Pages

  Subotnik, Joseph E ^a   Sodt, Alex ^a   Head Gordon, Martin ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BUMP FUNCTION; COMPUTATIONAL SAVINGS; IMPLICIT FUNCTION THEOREM; LOCAL COUPLED-CLUSTER SINGLES-DOUBLES (LCCSD);

ALGORITHMS; COMPUTATION THEORY; ENERGY GAP; POTENTIAL ENERGY; QUANTUM THEORY; THEOREM PROVING;

ELECTRONIC STRUCTURE;

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

ALGORITHMS; CHEMISTRY, PHYSICAL; COMPUTER SIMULATION; MODELS, CHEMICAL;

EID: 33747595450     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2336426     Document Type: Article

References (55)

1. J. Subotnik and M. Head-Gordon, J. Chem. Phys. 123, 064108 (2005).
2. J. Cízek, J. Chem. Phys. 45, 4256 (1966).
3. J. Cízek, Adv. Chem. Phys. 14, 35 (1969).
4. J. Cízek and J. Paldus, Int. J. Quantum Chem. 5, 359 (1971).
5. T. Crawford and H. Schaefer III, Rev. Comput. Chem. 14, 33 (2000).
6. G. Purvis and R. Bartlett. J. Chem. Phys. 76, 1910 (1982).
7. K. Raghavachari, G. Trucks, and J. A. Pople, Chem. Phys. Lett. 157, 479 (1989).
8. P. Pulay, Chem. Phys. Lett. 100, 151 (1983).
9. S. Saebo and P. Pulay, Chem. Phys. Lett. 113, 13 (1985).
10. P. Pulay and S. Saebo, Theor. Chim. Acta 69, 357 (1986).
11. S. Saebo and P. Pulay, J. Chem. Phys. 86, 914 (1987).
12. S. Saebo and P. Pulay, Annu. Rev. Phys. Chem. 44, 213 (1993).
13. G. Reynolds, T. Maitinez, and E. Carter, J. Chem. Phys. 105, 6455 (1996).
14. R. Murphy, M. Beachy, and R. Friesner, J. Chem. Phys. 103, 1481 (1995).
15. C. Hampel and H. Werner, J. Chem. Phys. 104, 6286 (1996).
16. A. E. Azhary, G. Rauhut, P. Pulay, and H. Werner, J. Chem. Phys. 108, 5185 (1998).
17. G. Rauhut, A. E. Azhary, F. Eckert, U. Schumann, and H. Werner, Spec trochim. Acta, Part A 55, 647 (1999).
18. M. Schütz, G. Hetzer, and H. Werner, J. Chem. Phys. 111, 5691 (1999).
19. M. Schütz and H. Werner, Chem. Phys. Lett. 318, 370 (2000).
20. M. Schütz, J. Chem. Phys. 113, 9986 (2000).
21. M. Schütz and H. Werner. J. Chem. Phys. 114, 661 (2001).
22. G. Rauhut and H. Werner. Phys. Chem. Chem. Phys. 3, 4853 (2001).
23. M. Schütz, J. Chem. Phys. 116, 8772 (2002).
24. G. Rauhut and H. Werner, Phys. Chem. Chem. Phys. 5, 2001 (2003).
25. H. Werner, F. Manby, and P. Knowles, J. Chem. Phys. 118, 8149 (2003).
26. M. Schütz, H. Werner, R. Lindh, and F. Manby, J. Chem. Phys. 121, 737 (2004).
27. T. Hrenar, G. Rauhut, and H. Werner, J. Phys. Chem. A 110, 2060 (2006).
28. G. Scuseria and P. Ayala, J. Chem. Phys. 111, 8330 (1999).
29. S. Li, J. Ma, and Y. Jiang, J. Comput. Chem. 23, 237 (2002).
30. N. Flocke and R. Bartlett, J. Chem. Phys. 121, 10935 (2004).
31. M. Schütz, Phys. Chem. Chem. Phys. 4, 3941 (2002).
32. M. Schütz, Phys. Chem. Chem. Phys. 5, 3349 (2003).
33. N. Russ and T. Crawford, J. Chem. Phys. 121, (2004).
34. J. Pople, in Energy, Structure and Reactivity, edited by D. Smith and W. McRae (Wiley, New York, 1973), p. 51.
35. M. Schütz, G. Rauhut, and H. Werner, J. Phys. Chem. A 102, 5997 (1998).
36. J. Subotnik, A. Dutoi, and M. Head-Gordon, J. Chem. Phys. 123, 114108 (2005).
37. J. F. Stanton, J. Gauss, J. Watts, and R. Bartlett, J. Chem. Phys. 94, 064334 (1991).
38. E. Kapuy, Z. Csepes, and C. Kozmutza, Int. J. Quantum Chem. 23, 981 (1983).
39. E. Kapuy, F. Bartha, F. Bogar, Z. Csepes, and C. Kozmutza, Int. J. Quan-tum Chem. 38, 139 (1990).
40. E. Kapuy, F. Bogar, and C. Kozmutza, J. Mol. Struct. 297, 365 (1993).
41. E. Kapuy, F. Bogar, and E. Tflrst, Int. J. Quantum Chem. 52, 127 (1994).
42. C. Kozmutza, E. Kapuy, E. Evleth, and E. Kassab, J. Mol. Struct. 332, 141 (1995).
43. C. Kozmutza, E. Kapuy, E. Evleth, J. Pipek, and L. Trezl, Int. J. Quantum Chem. 57, 775 (1996).
44. J. Subotnik and M. Head-Gordon, J. Chem. Phys. 122, 034109 (2005).
45. G. F. M. Feyereisen and A. Komornicki, Chem. Phys. Lett. 208, 359 (1993).
46. J. Dongarra, in Templates for the Solution of Algebraic Eigenvalue. Problems: A Practical Guide, edited by Z. Bai, J. Demmel, J. Dongarra, A. Ruhe, and H. van der Vorst (SIAM, Philadelphia, 2000), p. 315.
47. J. Kong, M. S. Lee, A. M. Lee et al., J. Comput. Chem. 21, 1532 (2000).
48. M. Beachy, D. Chasman, R. Murpy, T. Halgren, and R. Friesner, J. Am. Chem. Soc. 119, 5908 (1997).
49. R. DiStasio, Jr., R. Steele, Y. Rhee, Y. Shao, and M. Head-Gordon, J. Comput. Chem. (accepted).
50. R. DiStasio, Jr., Y. Jung, and M. Head-Gordon, J. Chem. Theory Comput. 1, 862 (2005).
51. bd. Hence, even if Orbitals i and j are more than 3.35 A apart, they will still feel each other indirectly through orbitals klcd.
52. P. Maslen and M. Head-Gordon, Chem. Phys. Lett. 283, 102 (1998).
53. P. Maslen and M. Head-Gordon, J. Chem. Phys. 109, 7093 (1998).
54. M. Lee, P. Maslen, and M. Head-Gordon, J. Chem. Phys. 112, 3592 (2000).
55. A. A. Auer and M. Nooijen, J. Chem. Phys. 125, 024104 (2006).