The convergence of complete active space self-consistent-field configuration interaction including all single and double excitation energies to the complete basis set limit

Journal of Chemical Physics

Volumn 125, Issue 4, 2006, Pages

  Petersson, George A ^a   Malick, David K ^a   Frisch, Michael J ^b   Braunstein, Matthew ^c  

^a WESLEYAN UNIVERSITY   (United States)

^b GAUSSIAN INC   (United States)

^c SPECTRAL SCIENCES INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CONFIGURATION-INTERACTION (CI); ENERGY SURFACES; EXCITATION ENERGIES; SINGLET STATES;

ACTIVATION ENERGY; DEUTERIUM; ELECTRIC EXCITATION; ELECTRONS; EXTRAPOLATION; MEASUREMENT ERRORS; NITROGEN COMPOUNDS; PARAMETER ESTIMATION; PATTERN RECOGNITION;

ATOMIC PHYSICS;

EID: 33746833171     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2212930     Document Type: Article

References (58)

1. R. J. Bartlett and G. D. Purvis, Int. I. Quantum Chem. 14, 516 (1978);
2. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
3. J. A. Pople, M. Head-Gordon, and K. Raghavachari, J. Chem. Phys. 87, 5968 (1987);
4. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
5. K. Andersson, P. Malmqvist, and B. Roos, J. Chem. Phys. 96, 1218 (1992).
6. B. Huron, P. Rancurel, and J. P. Malrieu, J. Chem. Phys. 75, 5745 (1973).
7. R. J. Buenker and S. D. Peyerimhoff, Theor. Chim. Acta 35, 33 (1974).
8. B. J. Moss and W. A. Goddard, J. Chem. Phys. 63, 3523 (1975).
9. J. Olsen, B. O. Roos, P. Jørgensen, and H. J. A. Jensen, J. Chem. Phys. 89, 2185 (1988).
10. G. A. Petersson, in Computational Thermochemistry, ACS Symposium Series Vol 677, edited by K. K. Mkura and D. J. Frurip (American Chemical Society, Washington, DC, 1998), p. 237.
11. L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys. 94, 7221 (1991).
12. M. R. Zachariah and C. F. Melius, in Computational Thermochemistry, ACS Symposium Series Vol. 677, edited by K. K. Irikura and D. J. Frurip (American Chemical Society, Washington, DC, 1998), p. 162.
13. M. R. Nyden and G. A. Petersson, J. Chem. Phys. 75, 1843 (1981).
14. G. A. Petersson, in Quantum-Mechanical Prediction of Thermochemical Data, edited by J. Cioslowsld (Kluwer, Dordrecht, The Netherlands, 2001), p. 99.
15. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
16. J. M. L. Martin, in Computational Thermochemistry, ACS Symposium Series Vol. 677, edited by K. K. Irikura and D. J. Frurip (American Chemical Society, Washington, DC, 1998), p. 212.
17. G. A. Petersson, D. K. Malick, M. J. Frisch, and M. Braunstein, J. Chem. Phys. 123, 74111 (2005).
18. T. Xie, J. Bowman, M. Braunstein, J. Duff, and B. Ramachandran, J. Chem. Phys. 122, 014301 (2005).
19. L. Bernstein, Y. Chill, J. A. Gardner, A. L. Broadfoot, M. Lester, M. Tsiouris, R. Dressler, and E. Murad, J. Phys. Chem. 107, 10695 (2003).
20. O. J. Orient, A. Chutijan, and E. Murad, Phys. Rev. Lett. 65, 2359 (1990).
21. S. Matsika and D. R. Yarkony, J. Chem. Phys. 117, 3733 (2002).
22. D. I. Garton, T. K. Minton, D. Troya, R. Pascual, and G. C. Schatz, J. Phys. Chem. A 107, 4583 (2003).
23. G. A. Petersson, S. Zhong, J. A. Montgomery, Jr., and M. J. Frisch, J. Chem. Phys. 118, 1101 (2003).
24. S. Zhong, D. Ashen-Gany, and G. A. Petersson (unpublished).
25. E. Barnes, F. Dobeck, and G. A. Petersson (unpublished).
26. D. Hegarty and M. A. Robb, Mol. Phys. 38, 1795 (1979).
27. R. H. E. Eade and M. A. Robb, Chem. Phys. Lett. 83, 362 (1981).
28. B. O. Roos, P. Linse, P. E. M. Siegbahn, and M. R. A. Blomberg, Chem. Phys. 66, 197 (1981).
29. H. B. Schlegel and M. A. Robb, Chem. Phys. Lett. 93, 43 (1982).
30. M. J. Frisch, I. N. Ragazos, M. A. Robb, and H. B. Schlegel, Chem. Phys. Lett. 189, 524 (1992).
31. J. A. Pople, in Energy, Structure and Reactivity, edited by D. W. Smith and W. B. McRae (Wiley, New York, 1973), p. 51.
32. J. A. Pople, J. S. Binkley, and R. Seeger, Int. J. Quantum Chem., Symp. 10, 1 (1976).
33. R. Krishnan and J. A. Pople, Int J. Quantum Chem. 14, 91 (1978).
34. K. P. Huber, and G. Herzberg, in NIST Chemistry WebBook, NIST Standard Reference Database Number 69, edited by P. J. Linstrom and W. G. Mallard (National Institute of Standards and Technology, Gaithersburg, MD, 2005); http://webbook.nist.gov
35. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 03, Revision B.04, Gaussian, Inc., Wallingford, CT, 2004.
36. H. Lischka, R. Shepard, F. B. Brown, and I. Shavitt, Int. J. Quantum Chem., Quantum Chem. Symp. 15, 91 (1981).
37. R. Shepard, I. Shavitt, R. M. Pitzer, D. C. Comeau, M. Pepper, H. Lischka, P. G. Szalay, R. Ahlrichs, F. B. Brown, and J. Zhao, Int J. Quantum Chem., Quantum Chem. Symp. 22, 149 (1988).
38. H. Lischka, R. Shepard, R. M. Pitzer et al., Phys. Chem. Chem. Phys. 3, 664 (2001).
39. H. Lischka, R. Shepard, I. Shavitt et al., COLUMBUS, an ab initio electronic structure program, release 5.9.6 (2003).
40. F. B. van Duijneveldt, IBM Technical Report No. RI 945, 1971 (unpublished).
41. W. Klopper and W. Kutzelnigg, J. Mol. Struct. 135, 339 (1986).
42. W. Kutzelnigg, in Strategies and Applications in Quantum Chemistry, edited by Y. Ellingr and M. Defranceschi (Kluwer, Dordrecht, The Netherlands, 1996), pp. 79-101.
43. F. Jensen, Theor. Chem. Ace. 113, 187 (2005).
44. C. Schwartz, Phys. Rev. 126, 1015 (1962).
45. C. Schwartz, in Methods in Computational Physics, edited by B. Alder, S. Fernbach, and M. Rotenberg (Academic, New York, 1963), Vol. 2, pp. 262-265.
46. C. F. Bunge, Phys. Rev. A 14, 1965 (1976).
47. K. Jankowski and P. Malinowski, Phys. Rev. A 21, 45 (1980).
48. J. W. Ochterski, G. A. Petersson, and J. A. Montgomery, Jr., J. Chem. Phys. 104, 2598 (1996).
49. G. A. Petereson and M. R. Nyden, J. Chem. Phys. 75, 3423 (1981).
50. G. A. Petersson and S. L. Licht, J. Chem. Phys. 75, 4556 (1981).
51. G. A. Petersson and M. J. Frisch, J. Phys. Chem. A 104, 2183 (2000).
52. L. Bytautas and K. Ruedenberg, J. Chem. Phys. 122, 154110 (2005).
53. H. Larsen, J. Olsen, and P. Jørgensen, J. Chem. Phys. 113, 6677 (2000).
54. G. A. Peterason, A. Bennett, T. G. Tensfeldt, M. A. Al-Laham, W. A. Shirley, and J. Mantzaris, J. Chem. Phys. 89, 2193 (1988).
55. J. Noga, P. Valiron, and W. Klopper, J. Chem. Phys. 115, 2022 (2001).
56. X. Tang, Y. Hou, C. Y. Ng, and B. Ruscic, J. Chem. Phys. 123, 74330 (2005).
57. W. C. Martin, J. Sugar, and A. Musgrove, NIST Atomic Spectra Database, NIST Standard Reference Database No. 78 (2005).
58. G. A. Petersson and M. J. Frisch, J. Phys. Chem. 104, 2183 (2000).