Second-order perturbation corrections to singles and doubles coupled-cluster methods: general theory and application to the valence optimized doubles model

Journal of Chemical Physics

Volumn 113, Issue 9, 2000, Pages 3548-3560

  Gwaltney, Steven R ^a,b   Sherrill, C David ^a,b,c   Head Gordon, Martin ^a,b   Krylov, Anna I ^b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

^c GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; EIGENVALUES AND EIGENFUNCTIONS; ETHYLENE; GROUND STATE; MOLECULES; WATER;

COMPLETE ACTIVE SPACE SELF CONSISTENT FIELD; VALENCE OPTIMIZED DOUBLES APPROXIMATION; VALENCE OPTIMIZED ORBITAL COUPLED CLUSTER DOUBLE METHOD;

PERTURBATION TECHNIQUES;

EID: 0034271679     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1286597     Document Type: Article

References (80)

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39. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
40. J. Olsen, P. Jørgensen, H. Koch, A. Balkova, and R. J. Bartlett, J. Chem. Phys. 104, 8007 (1996).
41. C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934).
42. J. A. Pople, M. Head-Gordon, and K. Raghavachari, J. Chem. Phys. 87, 5968 (1987).
43. K. Raghavachari, G. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
44. O. Sinanoǧlu, in Advances in Chemical Physics, edited by I. Prigogine (Interscience, London, 1964), Vol. VI, pp. 315-412.
45. B. O. Roos, in Lecture Notes in Quantum Chemistry: European Summer School in Quantum Chemistry, Vol. 58 of Lecture notes in Chemistry, edited by B. O. Roos (Springer-Verlag, Berlin, 1992), pp. 177-254.
46. D. K. W. Mok, R. Neumann, and N. C. Handy, J. Phys. Chem. 100, 6225 (1996).
47. B. O. Roos, in Ab Initio Methods in Quantum Chemistry, Part II, Vol. 69 of Advances in Chemical Physics, edited by K. P. Lawley (Wiley, Chichester, 1987), pp. 399-445.
48. A. I. Krylov, C. D. Sherrill, E. F. C. Byrd, and M. Head-Gordon, J. Chem. Phys. 109, 10669 (1998).
49. K. Andersson, P.-Å. Malmqvist, B. O. Roos, A. J. Sadlej, and K. Wolinski, J. Phys. Chem. 94, 5483 (1990).
50. K. Andersson, P.-Å. Malmqvist, and B. O. Roos, J. Chem. Phys. 96, 1218 (1992).
51. S. R. Gwaltney and M. Head-Gordon, Chem. Phys. Lett. 323, 21 (2000).
52. G. D. Purvis III and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
53. G. E. Scuseria and H. F. Schaefer III, Chem. Phys. Lett. 142, 354 (1987).
54. C. D. Sherrill, A. I. Krylov, E. F. C. Byrd, and M. Head-Gordon, J. Chem. Phys. 109, 4171 (1998).
55. T. B. Pederson, H. Koch, and C. Hättig, J. Chem. Phys. 110, 8318 (1999).
56. M. Head-Gordon, P. E. Maslen, and C. A. White, J. Chem. Phys. 108, 616 (1998).
57. N. C. Handy and H. F. Schaefer III, J. Chem. Phys. 81, 5031 (1984).
58. R. J. Bartlett, in Geometrical Derivatives of Energy Surfaces and Molecular Properties, Vol. 166 of NATO ASI series C, edited by P. Jørgensen and J. Simons (Reidel, Dordrecht, 1986), pp. 35-61.
59. P.-O. Löwdin, J. Math. Phys. 3, 969 (1962).
60. J. F. Stanton and R. J. Bartlett, J. Chem. Phys. 98, 7029 (1993).
61. W. J. Lauderdale, J. F. Stanton, J. Gauss, J. D. Watts, and R. J. Bartlett, Chem. Phys. Lett. 187, 21 (1991).
62. N. C. Handy, J. A. Pople, M. Head-Gordon, K. Raghavachari, and G. W. Trucks, Chem. Phys. Lett. 164, 185 (1989).
63. J. F. Stanton and J. Gauss, Theor. Chim. Acta 93, 303 (1996).
64. J. F. Stanton and J. Gauss, Theor. Chim. Acta 95, 97(E) (1997).
65. J. F. Stanton, Chem. Phys. Lett. 281, 130 (1997).
66. T. D. Crawford and J. F. Stanton, Int. J. Quantum Chem. 70, 601 (1998).
67. S. A. Kucharski and R. J. Bartlett, J. Chem. Phys. 108, 5243 (1998).
68. P. E. Maslen, M. S. Lee, and M. Head-Gordon, Chem. Phys. Lett. 319, 205 (2000).
69. S. A. Kucharski and R. J. Bartlett, in Advances in Quantum Chemistry, edited by P.-O. Löwdin (Academic, Orlando, 1986), Vol. 18, pp. 281-344.
70. S. A. Kucharski and R. J. Bartlett, J. Chem. Phys. 108, 9221 (1998).
71. S. A. Kucharski, J. D. Watts, and R. J. Bartlett, Chem. Phys. Lett. 302, 295 (1999).
72. S. A. Kucharski and R. J. Bartlett, J. Chem. Phys. 110, 8233 (1999).
73. J. C. Saeh and J. F. Stanton, J. Chem. Phys. 111, 8275 (1999).
74. C. A. White, J. Kong, D. R. Maurice, T. R. Adams, J. Baker, M. Challacombe, E. Schwegler, J. P. Dombroski, C. Ochsenfeld, M. Oumi, T. R. Furlani, J. Florian, R. D. Adamson, N. Nair, A. M. Lee, N. Ishikawa, R. L. Graham, A. Warshel, B. G. Johnson, P. M. W. Gill, and M. Head-Gordon, Q-Chem, Version 1.2, Q-Chem, Inc., Pittsburgh, PA (1998).
75. T. D. Crawford, C. D. Sherrill, E. F. Valeev, J. T. Fermann, M. L. Leininger, R. A. King, S. T. Brown, C. L. Janssen, E. T. Seidl, Y. Yamaguchi, W. D. Allen, Y. Xie, G. Vacek, T. P. Hamilton, C. B. Kellogg, R. B. Remington, and H. F. Schaefer III, PSI 3.0, development version, PSITECH, Inc., Watkinsville, GA 30677, U.S.A., 2000.
76. S. Huzinaga, J. Chem. Phys. 42, 1293 (1965).
77. T. H. Dunning, Jr., J. Chem. Phys. 53, 2823 (1970).
78. See EPAPS Document No. E-JCPSA6-113-301030 for Tables II-VI. This document may be retrieved via the EPAPS homepage (http://www.aip.org/ pubservs/epaps.html) or from ftp.aip.org in the directory /epaps/. See the EPAPS homepage for more information.
79. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
80. J. Olsen, P. Jørgensen, H. Koch, A. Balkova, and R. J. Bartlett, J. Chem. Phys. 104, 8007 (1996).