The localizability of valence space electron-electron correlations in pair-based coupled cluster models

Molecular Physics

Volumn 104, Issue 8, 2006, Pages 1191-1206

  Beran, Gregory J O ^a   Head Gordon, Martin ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

Coupled cluster theory; Local correlation; Static correlation

Indexed keywords

COMPUTATION THEORY; CORRELATION METHODS; COSTS; FUNCTIONS; RESONANCE;

COUPLED CLUSTER THEORY; HARTREE-FOCK WAVE FUNCTIONS; LOCAL CORRELATION; STATIC CORRELATION;

ELECTRON ENERGY LEVELS;

EID: 33645767893     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970600571377     Document Type: Review

References (48)

1. B. O. Roos, Adv. Chem. Phys. 69, 399 (1987).
2. G. J. O. Beran, S. R. Gwaltney, and M. Head-Gordon, J. Chem. Phys. 117, 3040 (2002).
3. E. F. C. Byrd, T. Van Voorhis, and M. Head-Gordon, J. Phys. Chem. B 106, 8070 (2002).
4. A. I. Krylov, C. D. Sherrill, E. F. C. Byrd, and M. Head-Gordon, J. Chem. Phys. 109, 10669 (1998).
5. C. D. Sherrill, A. I. Krylov, E. F. C. Byrd, and M. Head-Gordon, J. Chem. Phys. 109, 4171 (1998).
6. T. Van Voorhis and M. Head-Gordon, Chem. Phys. Lett. 330, 585 (2000).
7. S. R. Gwaltney, C. D. Sherrill, M. Head-Gordon, and A. I. Krylov, J. Chem. Phys. 113, 3548 (2000).
8. S. R. Gwaltney and M. Head-Gordon, Chem. Phys. Lett. 323, 21 (2000).
9. S. R. Gwaltney and M. Head-Gordon, J. Chem. Phys. 115, 2014 (2001).
10. S. R. Gwaltney, E. F. C. Byrd, T. Van Voorhis, and M. Head-Gordon, Chem. Phys. Lett. 353, 359 (2002).
11. A. C. Hurley, J. Lennard-Jones, and J. A. Pople. Proc. Roy. Soc. A 220, 446 (1953).
12. W. J. Hunt, P. J. Hay, and W. A. Goddard, III. J. Chem. Phys. 57, 738 (1972).
13. W. A. Goddard, III and L. B. Harding, Ann. Rev. Phys. Chem. 29, 363 (1978).
14. A. Sodt, G. J. O. Beran, B. Austin, and M. Head-Gordon, J. Chem. Theory Comput., in press (2006).
15. G. J. O. Beran, B. Austin, A. Sodt, and M. Head-Gordan. J. Phys. Chem. A 109, 9183 (2005).
16. Y. Wang and R. A. Poirier, J. Molec. Struct. 340, 1 (1995).
17. I. I. Ukrainskii, Theor. Math. Phys. 32, 816 (1977).
18. J. Cullen, Chem. Phys. 202, 217 (1996).
19. R. C. Ladner and W. A. Goddard III, J. Chem. Phys. 51, 1073 (1969).
20. L. B. Harding and W. A. Goddard III, J. Am. Chem. Soc. 97, 6293 (1975).
21. E. A. Carter and W. A. Goddard III, J. Chem. Phys. 86, 862 (1987).
22. E. A. Carter and W. A. Goddard III, J. Chem. Phys. 88, 3132 (1988).
23. R. B. Murphy and R. P. Messmer, J. Chem. Phys. 98, 7957 (1993).
24. F. Faglioni and W. A. Goddard III, Int. J. Quant. Chem. 73, 1 (1999).
25. J. Cullen, J. Comp. Chem. 20, 999 (1999).
26. R. B. Murphy and R. P. Messmer, Chem. Phys. Lett. 183, 443 (1991).
27. R. B. Murphy and R. P. Messmer, J. Chem. Phys. 97, 4170 (1992).
28. R. B. Murphy, W. T. Pollard, and R. A. Friesner, J. Chem. Phys. 106, 5073 (1997).
29. M. Sejpal and R. P. Messmer, J. Chem. Phys. 114, 4796 (2001).
30. M. Sejpal and R. P. Messmer, Chem. Phys. 270, 237 (2001).
31. T. Van Voorhis and M. Head-Gordon, Chem. Phys. Lett. 317, 575 (2000).
32. T. Van Voorhis and M. Head-Gordon, J. Chem. Phys. 117, 9190 (2002).
33. W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys. 56, 2257 (1972).
34. P. C. Hariharan and J. A. Pople, Theor. Chim. Acta 28, 213 (1973).
35. M. S. Lee, P. E. Maslen, and M. Head-Gordon, J. Chem. Phys. 112, 3592 (2000).
36. M. Head-Gordon, T. Van Voorhis, G. J. O. Beran, and B. D. Dunietz, in Computational Science, Proceedings Lecture Notes in Computer Science, ICCS 2003, Pt IV (Springer, Berlin, 2003), Vol. 2660, p. 96.
37. G. E. Scuseria, C. L. Janssen, and H. F. Schaefer III, J. Chem. Phys. 89, 7382 (1988).
38. J. Kong, C. A. White, A. I. Krylov, D. Sherrill, R. D. Adamson, T. R. Furlani, M. S. Lee, A. M. Lee, S. R. Gwaltney, T. R. Adams, C. Ochsenfeld, A. T. B. Gilbert, G. S. Kedziora, V. A. Rassolov, D. R. Maurice, N. Nair, Y. Shao, N. A. Besley, P. E. Maslen, J. P. Dombroski, H. Daschel, W. Zhang, P. P. Korambath, J. Baker, E. F. C. Byrd, T. Van Voorhis, M. Oumi, S. Hirata, C. P. Hsu, N. Ishikawa, J. Florian, A. Warshel, B. G. Johnson, P. M. W. Gill, M. Head-Gordon, and J. A. Pople, J. Comp. Chem. 21, 1532 (2000).
39. T. H. Dunning Jr, J. Chem. Phys. 90, 1007 (1989).
40. S. Parthiban, G. de Oliveira, and J. M. L. Martin, J. Phys. Chem. A 105, 895 (2001).
41. A. F. Voegele, C. S. Tautermann, T. Loerting, and K. R. Liedl, J. Phys. Chem. A 106, 7850 (2002).
42. T. Van Voorhis and M. Head-Gordon, J. Chem. Phys. 112, 5633 (2000).
43. D. A. Hrovat, K. Morokuma, and W. T. Borden, J. Am. Chem. Soc. 116, 1072 (1994).
44. W. T. Borden and E. R. Davidson, Accts. Chem. Res. 29, 67 (1996).
45. P. M. Kozlowski, M. Dupuis, and E. R. Davidson, J. Am. Chem. Soc. 117, 774 (1995).
46. V. N. Staroverov and E. R. Davidson, J. Molec. Struct. (Theochem) 573, 81 (2001).
47. G. J. O. Beran, M. Head-Gordon, and S. R. Gwaltney, J. Chem. Phys., accepted (2006).
48. G. J. O. Beran, S. R. Gwaltney, and M. Head-Gordon, Phys. Chem. Chem. Phys. 5, 2488 (2003).