Size-consistent wave functions for nondynamical correlation energy: The valence active space optimized orbital coupled-cluster doubles model

Journal of Chemical Physics

Volumn 109, Issue 24, 1998, Pages 10669-10678

  Krylov, Anna I ^a   Sherrill, C David ^a   Byrd, Edward F C ^a   Head Gordon, Martin ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001247830     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.477764     Document Type: Article

References (55)

1. M. Head-Gordon, J. Phys. Chem. 100, 13213 (1996).
2. C. D. Sherrill and H. F. Schaefer III, Adv. Quantum Chem. (in press).
3. O. Sinanoǧlu, Adv. Chem. Phys. 6, 315 (1964).
4. B. O. Roos, in Lecture Notes in Chein NATO ASI Series mistry edited by B. O. Roos (Springer-Verlag, New York, 1992), Vol. 58, pp. 177-254.
5. D. K. W. Mok, R. Neumann, and N. Handy, J. Phys. Chem. 100, 6225 (1996).
6. D. R. Hartree, Proc. Cambridge Philos. Soc. 24, 328 (1928).
7. V. A. Fock, Z. Phys. 15, 126 (1930).
8. B. O. Roos, P. R. Taylor, and P. E. M. Siegbahn, Chem. Phys. 48, 157 (1980).
9. K. Ruedenberg, M. W. Schmidt, M. M. Gilbert, and S. T. Elbert, Chem. Phys. 71, 41 (1982).
10. E. R. Davidson, J. Phys. Chem. 100, 6161 (1996).
11. G. Chaban, M. S. Gordon, and K. A. Nguyen, J. Phys. Chem. 101, 4283 (1997).
12. J. Cizek, J. Chem. Phys. 45, 4256 (1966).
13. J. Cizek, Adv. Chem. Phys. 14, 35 (1969).
14. R. J. Bartlett and J. F. Stanton, Rev. Comput. Chem. 5, 65 (1994).
15. P. J. Bruna and S. D. Peyerimhoff, Adv. Chem. Phys. 67, 1 (1987).
16. D. Mukherjee and S. Pal, Adv. Quantum Chem. 20, 292 (1989), and references therein.
17. U. Kaldor, Theor. Chim. Acta 80, 427 (1991).
18. J. Paldus, in NATO ASI Series B: Physics edited by S. Wilson and G. H. F. Diercksen (Plenum, New York, 1992), Vol. 293, pp. 99-194.
19. P. Piecuch, N. Oliphant, and L. Adamowicz, J. Chem. Phys. 99, 1875 (1993).
20. J. Paldus, in NATO ASI Series B: Physics, edited by G. L. Malli (Plenum, New York, 1994), Vol. 318, pp. 207-282.
21. U. S. Mahapatra, B. Datta, and D. Mukherjee, in Recent Advances in Computational Chemistry, edited by R. J. Bartlett (World Scientific, Singapore, 1997), Vol. 3, pp. 155-181.
22. X. Li and J. Paldus, J. Chem. Phys. 108, 637 (1998).
23. J. A. Pople, in Energy, Structure and Reactivity: Proceedings of the 1972 Boulder Summer Research Conference on Theoretical Chemistry, edited by D. W. Smith and W. B. McRae (Wiley, New York, 1973), p. 51.
24. R. J. Bartlett, in Modern Electronic Structure Theory, Part II, edited by D. R. Yarkony (World Scientific, Singapore, 1995), pp. 1047-1131.
25. W. Duch and G. H. F. Diercksen, J. Chem. Phys. 101, 3018 (1994).
26. J. Olsen, B. O. Roos, P. Jørgensen, and H. J. Aa. Jensen, J. Chem. Phys. 89, 2185 (1988).
27. P.-Å. Malmqvist, A. Rendell, and B. O. Roos, J. Phys. Chem. 94, 5477 (1990).
28. C. D. Sherrill, A. I. Krylov, E. F. C. Byrd, and M. Head-Gordon, J. Chem. Phys. 109, 4171 (1998).
29. (a) G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76 1910 (1982); (b)
30. G. E. Scuseria and H. F. Schaefer, Chem. Phys. Lett. 142, 354 (1987).
31. R. A. Chiles and C. E. Dykstra, J. Chem. Phys. 74, 4544 (1981).
32. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
33. J. Noga and R. J. Bartlett, J. Chem. Phys. 86, 7041 (1987).
34. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
35. S. Huzinaga, J. Chem. Phys. 42, 1293 (1965).
36. T. H. Dunning, J. Chem. Phys. 53, 2823 (1970).
37. R. J. Harrison and N. C. Handy, Chem. Phys. Lett. 95, 386 (1983).
38. W. J. Hehre, R. F. Stewart, and J. A. Pople, J. Chem. Phys. 51, 2657 (1969).
39. Q-CHEM 1.1, B. G. Johnson, P. M. W. Gill, M. Head-Gordon, C. A. White, D. R. Maurice, T. R. Adams, J. Kong, M. Challacombe, E. Schwegler, M. Oumi, C. Ochsenfeld, N. Ishikawa, J. Florian, R. D. Adamson, J. P. Dombroski, R. L. Graham, and A. Warshel, Q-Chem, Inc., Export, PA, 1997.
40. PSI 2.0.8, C. L. Janssen, E. T. Seidl, G. E. Scuseria, T. P. Hamilton, Y. Yamaguchi, R. B. Remington, Y. Xie, G. Vacek, C. D. Sherrill, T. D. Crawford, J. T. Fermann, W. D. Allen, B. R. Brooks, G. B. Fitzgerald, D. J. Fox, J. F. Gaw, N. C. Handy, W. D. Laidig, T. J. Lee, R. M. Pitzer, J. E. Rice, P. Saxe, A. C. Scheiner, and H. F. Schaefer, PSITECH, Inc., Watkinsville, GA 30677, U. S. A., 1995, This program is generally available for a handling fee of $100.
41. C. D. Sherrill, Computational Algorithms for Large-Scale Full and Multi-Reference Configuration Interaction Wavefunctions, PhD thesis, University of Georgia, Athens, GA, 1996.
42. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Mastunaga, K. A. Nguyen, S. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. 14, 1347 (1993).
43. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry (Dover, New York, 1996).
44. K. Andersson, P.-Å. Malmqvist, B. O. Roos, A. J. Sadlej, and K. Wolinski, J. Chem. Phys. 96, 5483 (1990).
45. K. Andersson, P.-Å. Malmqvist, and B. O. Roos, J. Chem. Phys. 96, 1218 (1992).
46. Diradicals edited by W. T. Borden (Wiley, New York, 1982).
47. J. Michl and V. Bonačić-Koutecký, Electronic Aspects of Organic Photochemistry (Wiley, New York, 1990).
48. G. Herzberg, Molecular spectroscopy and molecular structure; Electronic spectra end electronic structure of polyatomic molecules, vol. III (van Nostrand Reinhold, New York, 1966).
49. P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994).
50. B. Gemein and S. D. Peyerimhoff, J. Phys. Chem. 100, 19257 (1996).
51. J. E. Douglas, B. S. Rabinovitch, and F. S. Looney, J. Phys. Chem. 23, 315 (1955).
52. B. S. Rabinovitch and K. W. Michel, J. Am. Chem. Soc. 81, 5065 (1959).
53. S. W. Benson and H. E. O'Neal, Kinetic Data on Gas Phase Unimolecular Reactions, NSRDS-NBS 21, 1970.
54. R. J. Sension, L. Mayne, and B. Hudson, J. Am. Chem. Soc. 109, 5036 (1987).
55. R. Wallace, Chem. Phys. Lett. 159, 35 (1989).