A combination of Kohn-Sham density functional theory and multi-reference configuration interaction methods

Journal of Chemical Physics

Volumn 111, Issue 13, 1999, Pages 5645-5655

  Grimme, Stefan ^a   Waletzke, Mirko ^a  

^a UNIVERSITY OF BONN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000230721     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.479866     Document Type: Article

References (72)

1. 1. Shavitt, in Modern Theoretical Chemistry Vol. 3: Methods of Electronic Structure Theory, edited by H. F. Schaefer III (Plenum, New York, 1977).
2. B. O. Roos, M. Fülscher, P.-A. Malmqvist, M. Merchan, and L. Serano-Andres, in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, edited by S. R. Langhoff (Kluwer Academic, Dordrecht, 1995).
3. W. D. Laidig, P. Saxe, and R. J. Bartlett, J. Chem. Phys. 86, 887 (1987).
4. J. Gauss, in Encyclopedia of Computational Chemistry, Vol. 1 (Wiley-VCH, New York, 1998), p. 615.
5. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, Oxford, 1989).
6. A. Nagy, Phys. Rep. 298, 1 (1998).
7. P. R. T. Schipper, O.V. Gritsenko, and E. J. Baerends, Theor. Chem. Acc. 99, 329 (1998).
8. E. R. Davidson, Int. J. Quantum Chem. 69, 241 (1998).
9. C. D. Sherril, M. S. Lee, and M. Head-Gordon, Chem. Phys. Lett. 302, 425 (1999).
10. J. C. Slater, J. B. Mann, T. M. Wilson, and J. H. Wood, Phys. Rev. 184, 672 (1969).
11. T. Ziegler, A. Rauk, and E. J. Baerends, Theor. Chim. Acta 43, 261 (1977)
12. P. Borowski, K. D. Jordan, J. Nichols, and P. Nachtigall, Theor. Chem. Acc. 99, 135 (1998).
13. J. Gräfenstein, E. Kraka, and D. Cremer, Chem. Phys. Lett. 288, 593 (1998).
14. M. Filatov and S. Shalik, Chem. Phys. Lett. 304, 429 (1999).
15. S. G. Wang and W. H. E. Schwarz, J. Chem. Phys. 105, 4641 (1996).
16. G. C. Lie and E. Clementi, J. Chem. Phys. 60, 1275 (1974).
17. N. O. J. Malcolm and J. J. W. McDoual, Chem. Phys. Lett. 282, 121 (1998).
18. W. Wu and S. Shaik, Chem. Phys. Lett. 301, 37 (1999).
19. T. Leininger, H. Stoll, H.-J. Werner, and A. Savin, Chem. Phys. Lett. 275, 151 (1997).
20. E. K. U. Gross, J. F. Dobson, and M. Petersilka, Top. Curr. Chem. 181, 81 (1996).
21. M. E. Casida, in Recent Advances in Density Functional Methods, Vol. 1, edited by D. P. Chong (World Scientific, Singapore, 1995).
22. C. Jamorski, M. E. Casida, and D. R. Salahub, J. Chem. Phys. 104, 5134 (1996).
23. R. Bauernschmitt and R. Ahlrichs, Chem. Phys. Lett. 256, 454 (1996).
24. I. Frank, J. Hutter, D. Marx, and M. Parinello, J. Chem. Phys. 108, 4060 (1998).
25. R. Singh and B. M. Deb, Phys. Rep. 311, 47 (1999).
26. R. van Leeuwen and E. J. Baerends, Phys. Rev. A 49, 2421 (1994).
27. M. E. Casida, C. Jamorski, K. C. Casida, and D. R. Salahub, J. Chem. Phys. 108, 4439 (1998).
28. S. Grimme, unpublished results.
29. N. C. Handy and D. J. Tozer, J. Comput. Chem. 20, 106 (1999).
30. O. V. Gritsenko, P. R. T. Schipper, and E. J. Baerends, Chem. Phys. Lett. 302, 199 (1999).
31. S. Grimme, Chem. Phys. Lett. 259, 128 (1996).
32. C. Builliard, M. Allan, J. M. Smith, D. A. Hrovat, W. T. Borden, and S. Grimme, Chem. Phys. 225, 153 (1997).
33. F. Pulm, J. Schramm, J. Hormes, S. Grimme, and S. D. Peyerimhoff, Chem. Phys. 224, 143 (1997).
34. S. Grimme, J. Harren, A. Sobanski, and F. Vögtle, Eur. J. Org. Chem. 1998, 1491.
35. A. B. J. Parusel, G. Köhler, and S. Grimme, J. Phys. Chem. A 102, 6297 (1998).
36. S. Grimme and S. D. Peyerimhoff, in The Role of Rydberg States in Spectroscopy and Photochemistry, edited by C. Sandorfy (Kluwer Academic, New York, 1999).
37. S. D. Peyerimhoff, in Encyclopedia of Computational Chemistry, Vol. 4, (Wiley-VCH, New York, 1998), p. 2646.
38. R. W. Wetmore and G. A. Segal, Chem. Phys. Lett. 36, 478 (1975).
39. A. Schäfer, C. Huber, and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994).
40. P. M. W. Gill, B. G. Johnson, J. A. Pople, and M. J. Frisch, Int. J. Quantum Chem.: Quantum Chem. Symp. 26, 319 (1992).
41. R. Ahlrichs, M. Bär, M. Häser, H. Horn, and C. Kölmel, Chem. Phys. Lett. 162, 165 (1989).
42. O. Treutler and R. Ahlrichs, J. Chem. Phys. 102, 346 (1995).
43. A. D. Becke, J. Chem. Phys. 98, 1372 (1993).
44. A. Schäfer, H. Horn, and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992).
45. O. Vahtras, J. Almlöf, and M. W. Feyereisen, Chem. Phys. Lett. 213, 514 (1993).
46. F. Weigend and M. Häser, Theor. Chem. Acc. 97, 331 (1997).
47. F. Weigend, M. Häser, H. Patzelt, and R. Ahlrichs, Chem. Phys. Lett. 294, 143 (1998). RI-MP2 optimized auxiliary basis sets are available via anonymous ftp://ftp.chemie.uni-karlsruhe.de/pub/cbasen.
48. E. R. Davidson, J. Comput. Phys. 17, 87 (1975).
49. M. Crouzeix, B. Philippe, and M. Sadkane, J. Sci. Comput. 15, 62 (1994).
50. M. Hanrath and B. Engels, Chem. Phys. 225, 197 (1997).
51. G. Monniger and W. Krätschmer (private communication).
52. A. Banichevich and S. D. Peyerimhoff, Chem. Phys. 174, 93 (1993).
53. C. Bulliard, M. Allan, G. Wirtz, E. Haselbach, K. A. Zachariasse, N. Detzer, and S. Grimme, J. Phys. Chem. A (in press).
54. R. E. Stratmann, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 109, 8218 (1999).
55. M. Allan, J. Electron Spectrosc. Relat. Phenom. 48, 219 (1999).
56. K. P. Huber and G. Herzberg, Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979).
57. D. G. Leopold, K. K. Muarry, A. E. Stevens Miller, and W. C. Lineberger, J. Chem. Phys. 83, 4849 (1985).
58. A. Skancke, D. A. Hrovat, and W. T. Borden, J. Am. Chem. Soc. 120, 7079 (1998).
59. J. E. Douglas, B. S. Rabinovitch, and F. S. Looney, J. Chem. Phys. 23, 315 (1955).
60. A. Balkova and R. J. Bartlett, J. Chem. Phys. 101, 8972 (1994).
61. R. Lindh, T. J. Lee, A. Bernhardsson, B. J. Persson, and G. Karlström, J. Am. Chem. Soc. 117, 7186 (1995).
62. B. O. Roos, K. Andersson, M. P. Fülscher, P. Malmquist, L. Serrano-Andres, K. Pierloot, and M. Merchan, Adv. Chem. Phys. 63, 219 (1996).
63. U. Hohm, D. Goebel, and S. Grimme, Chem. Phys. Lett. 272, 328 (1997).
64. Y. S. Sohn, D. N. Hendrickson, and H. B. Gray, J. Am. Chem. Soc. 93, 3603 (1971).
65. G. Snatzke, Angew. Chem. 91, 380 (1979).
66. A. E. Hansen and T. D. Bouman, Adv. Chem. Phys. 44, 545 (1980).
67. M. G. Mason and O. Schnepp, J. Chem. Phys. 59, 1092 (1973).
68. M. S. Newman, R. S. Darlak, and L. Tsai, J. Am. Chem. Soc. 89, 6191 (1967).
69. W. S. Brickell, A. Brown, C. M. Kemp, and S. F. Mason, J. Chem. Soc. A 1971, 756.
70. V. Buss and K. Kolster, Chem. Phys. 203, 309 (1996).
71. F. Furche, R. Ahlrichs, A. Sobanski, F. Vögtle, C. Wachsman, E. Weber, and S. Grimme (unpublished).
72. M. Filatov (private communication).