A spectroscopy oriented configuration interaction procedure

Journal of Chemical Physics

Volumn 119, Issue 18, 2003, Pages 9428-9443

  Neese, Frank ^a  

^a MAX PLANCK INSTITUTE FOR CHEMICAL ENERGY CONVERSION   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; BENZENE; BUTADIENE; ELECTRONIC STRUCTURE; ETHYLENE; HAMILTONIANS; LINEAR EQUATIONS; MATRIX ALGEBRA; MOLECULES; PERTURBATION TECHNIQUES;

AVERAGE APPROXIMATE NATURAL ORBITALS; KOHN-SHAM ORBITALS; MOLLER-PLESSET PERTURBATION THEORY; MULTIREFERENCE CONFIGURATION INTERACTION TECHNIQUES; SELF-CONSISTENT FIELD TREATMENT; TIME DEPENDENT DENSITY FUNCTIONAL RESPONSE THEORY; TRUNCATION TECHNIQUES;

SPECTROSCOPY;

EID: 0344667545     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1615956     Document Type: Article

References (86)

1. R. J. Buenker and S. D. Peyerimhoff, Theor. Chim. Acta 35, 33 (1974)
2. 39, 217 (1975).
3. R. J. Buenker and S. Krebs, in Recent Advances in Multireference Methods, edited by K. Hirao (World Scientific, Singapore, 1999), p. 1
4. W. Duch and J. Karwowski, Comput. Phys. Rep. 2, 93 (1985)
5. M. A. Robb and U. Niazi, ibid. 1, 129 (1984)
6. P. E. M. Siegbahn, J. Chem. Phys. 72, 1647 (1980).
7. J. P. Malrieu, J. L. Heully, and A. Zaitsevskii, Theor. Chim. Acta 90, 167 (1995).
8. K. Wolinski and P. Pulay, J. Chem. Phys. 90, 3647 (1989)
9. H. Nakano, ibid. 99, 7983 (1993)
10. K. Hirao, Chem. Phys. Lett. 190, 374 (1992)
11. P. M. Kozlowski and E. R. Davidson, J. Chem. Phys. 100, 3672 (1994).
12. R. B. Murphy and R. P. Messmer, Chem. Phys. Lett. 183, 443 (1991).
13. S. Grimme and M. Waletzke, Phys. Chem. Chem. Phys. 2, 2075 (2000).
14. K. Andersson, P. A. Malmquvist, B. O. Roos, A. J. Sadlej, and K. Wolinski, J. Phys. Chem. 94, 5483 (1990)
15. K. Andersson, P. A. Malmquvist, and B. O. Roos, J. Chem. Phys. 96, 1218 (1992).
16. K. Andersson, Theor. Chim. Acta 91, 31 (1995).
17. E. R. Davidson and A. A. Jarzecki, in Recent Advances in Multireference Methods, edited by K. Hirao (World Scientific, Singapore, 1999), p. 31.
18. H. Nakatsuji, Chem. Phys. Lett. 59, 362 (1978)
19. 329, 334 (1979).
20. J. Geertsen, M. Rittby, and R. J. Bartlett, Chem. Phys. Lett. 164, 57 (1989)
21. J. F. Stanton and R. J. Bartlett, J. Chem. Phys. 98, 7029 (1993).
22. K. Andersson and B. O. Roos, in Modern Electronic Structure Theory, edited by D. Yarkony (World Scientific, Singapore, 1995), p. 55.
23. B. O. Roos, K. Andersson, M. P. Fülscher, P. A. Malmquist, L. Serrano-Andres, K. Pierloot, and M. Merchan, in Advances in Chemical Physics. Vol. XCIII, edited by I. Prigogine and S. A. Rice (Wiley, New York, 1996), p. 219.
24. B. O. Roos, K. Andersson, M. P. Fülscher, L. Serrano-Andres, K. Pierloot, M. Merchan, and V. Molina, J. Mol. Struct.: THEOCHEM 388, 257 (1996).
25. H. A. Witek, Y.-K. Choe, J. P. Finley, and K. Hirao, J. Comput. Chem. 23, 957 (2002)
26. P. R. Surjan and A. Szabados, J. Chem. Phys. 104, 3320 (1996).
27. K. Pierloot, in Computational Organometallic Chemistry, edited by T. R. Cundari (Marcel Dekker, New York, 2001), p. 123.
28. H. Nakano, J. Nakatani, and K. Hirao, J. Chem. Phys. 114, 1133 (2001)
29. H. Nakano, R. Uchiyama, and K. Hirao, J. Comput. Chem. 23, 1166 (2002).
30. C. Hättig and F. Weigend, J. Chem. Phys. 113, 5154 (2000)
31. C. Hättig, A. Köhn, and K. Hald, ibid. 116, 5401 (2002).
32. J. Miralles, J. P. Daudey, and R. Caballol, Chem. Phys. Lett. 198, 555 (1992).
33. J. Miralles, O. Castell, R. Caballol, and J. P. Malrieu, Chem. Phys. Lett. 172, 33 (1993).
34. I. D. R. Moreira, F. Illas, C. J. Calzado, J. F. Sanz, J. P. Malrieu, N. Ben Amor, and D. Maynau, Phys. Rev. B 59, R6593 (1999)
35. J. Cabrero, C. J. Calzado, D. Maynau, R. Caballol, and J. P. Malrieu, J. Phys. Chem. A 106, 8146 (2002)
36. C. J. Calzado, J. F. Sanz, J. P. Malrieu, and F. Ilas, Chem. Phys. Lett. 307, 102 (1999)
37. C. J. Calzado and J. P. Malrieu, ibid. 317, 404 (2000)
38. C. J. Calzado, and J. P. Malrieu, J. Chem. Phys. 112, 5158, (2000)
39. C. J. Calzado, J. Cabrero, J. P. Malrieu, and R. Caballol, ibid. Phys. 116, 2728 (2002)
40. O. Castell and R. Caballol, Inorg. Chem. 38, 668 (1999).
41. K. K. Stavrev and M. C. Zerner, Int. J. Quantum Chem. 65, 877 (1997)
42. M. C. Zerner, ibid. XXXV, 567 (1989).
43. B. J. Mogensen and S. Rettrup, Int. J. Quantum Chem. 44, 1045 (1992).
44. T. Hupp, B. Engels, F. Della Sala, and A. Görling, Chem. Phys. Lett. 360, 175 (2002).
45. Y. Nakao, Y.-K. Choe, K. Nakayama, and K. Hirao, Mol. Phys. 100, 729 (2002).
46. J. Olsen, B. O. Roos, P. Jörgensen, and H. J. A. Jensen, J. Chem. Phys. 89, 2185 (1988).
47. B. Huron, J. P. Malrieu, and P. Rancurel, J. Chem. Phys. 58, 5745 (1973)
48. A. Povill, J. Rubio, and F. Ilas, Theor. Chim. Acta 82, 229 (1992).
49. S. Evangelisti, J. P. Daudey, and J. P. Malrieu, Chem. Phys. 75, 91 (1983).
50. G. Hirsch, P. J. Bruna, S. D. Peyerimhoff, and R. J. Buenker, Chem. Phys. Lett. 52, 442 (1977)
51. P. J. Bruna, S. D. Peyerimhoff, and R. J. Buenker, ibid. 72, 278 (1980).
52. V. M. Garcia, O. Castell, R. Caballol, and J. P. Malrieu, Chem. Phys. Lett. 238, 222 (1995).
53. O. Castell, V. M. Garcia, C. Bo, and R. Caballol, J. Comput. Chem. 17, 42 (1996).
54. S. Grimme and M. Waletzke, J. Chem. Phys. 111, 5645 (1999).
55. F. Weigend, M. Häser, H. Patzelt, and R. Ahlrichs, Chem. Phys. Let t. 294, 143 (1998)
56. F. Weigend, A. Köhn, and C. Hättig, J. Chem. Phys. 116, 3175 (2002).
57. F. Neese, "ORCA - An ab initio, density functional and semiempirical program package, Version 2.2, revision 74, March 2003," Max Planck Institut für Strahlenchemie, Mülheim, 2003.
58. A. Schäfer, H. Horn, and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992).
59. T. H. J. Dunning, J. Chem. Phys. 90, 1007 (1989).
60. L. Serrano-Andres, M. Merchan, I. Nebot-Gil, R. Lindh, and B. O. Roos, Theor. Chim. Acta 98, 3151 (1993).
61. J. D. Watts, S. R. Gwaltney, and R. J. Bartlett, J. Chem. Phys. 105, 6979 (1996).
62. T. Müller, M. Dallos, and H. Lischka, J. Chem. Phys. 110, 7176 (1999).
63. B. O. Roos, M. P. Fülscher, P. A. Malmquist, M. Merchan, and L. Serrano-Andres, in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, edited by S. R. Langhoff (Kluwer Academic, Amsterdam, 1995).
64. J. E. Del Bene, J. D. Watts, and R. J. Bartlett, J. Chem. Phys. 106, 6051 (1997).
65. D. Sundholm, Phys. Chem. Chem. Phys. 2, 2275 (2000).
66. M. Merchan, E. Orti, and B. O. Roos, Chem. Phys. Lett. 226, 27 (1994).
67. S. R. Gwaltney and R. J. Bartlett, J. Chem. Phys. 108, 6790 (1998).
68. P. Celani and H. J. Werner, J. Chem. Phys. 112, 5546 (2000).
69. J. Pitarz-Ruiz, J. Sanchez-Marin, and D. Maynau, J. Comput. Chem. 23, 1157 (2002).
70. P. Pulay and S. Saebo, Theor. Chim. Acta 59, 357 (1986).
71. R. Cimiraglia and M. Persico, J. Comput. Chem. 8, 39 (1987)
72. R. Cimiraglia, Int. J. Quantum Chem. 60(1), 167 (1996).
73. V. M. Garcia, M. Reguero, R. Caballol, and J. P. Malrieu, Chem. Phys. Lett. 281, 161 (1997).
74. W. Kutzelnigg and W. Klopper, Chem. Phys. Lett. 134, 17 (1987).
75. R. J. Gdanitz, Chem. Phys. Lett. 210, 253 (1993).
76. R. Ahlrichs and P. Scharf, in Ab Initio Methods in Quantum Chemistry I. Advances in Chemical Physics. Vol. 67, edited by K. P. Lawley (Wiley, New York, 1978).
77. W. Meyer, Int. J. Quantum Chem. S5, 341 (1971)
78. W. Meyer, in Methods of Electronic Structure Theory, edited by H. F. Schaefer III (Plenum Press, New York, 1977), p. 413.
79. F. Ilas, I. P. R. Moreira, C. de Graaf, and V. Barone, Theor. Chem. Acc. 104, 265 (2000).
80. K. Tanaka, T. Sakai, and Y. Mochizuki, in Recent Advances in Multireference Methods, edited by K. Hirao (World Scientific, Singapore, 1999), p. 95
81. R. Fink and V. Staemmler, Theor. Chim. Acta 87, 129 (1993).
82. R. J. Gdanitz and R. Ahlrichs, Chem. Phys. Lett. 143, 413 (1988).
83. P. G. Szalay and R. J. Bartlett, Chem. Phys. Lett. 214, 481 (1993).
84. R. J. Buenker and S. D. Peyerimhoff, in New Horizons of Quantum Chemistry; edited by P. O. Löwdin and B. Pullman (Reidel, Amsterdam, 1983), p. 183.
85. M. Hanrath and B. Engels, Chem. Phys. 225, 197 (1997).
86. P. Stampfüß, K. Hamacher, and W. Wenzel, J. Mol. Struct.: THEOCHEM 506, 99 (2000).