Comparison of multireference Møller-Plesset theory and time-dependent methods for the calculation of vertical excitation energies of molecules

Journal of Physical Chemistry A

Volumn 106, Issue 29, 2002, Pages 6844-6850

  Parac, Maja ^a   Grimme, Stefan ^a  

^a UNIVERSITY OF MÜNSTER   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EXCITATION ENERGIES;

COMPUTATIONAL METHODS; ELECTRON ENERGY LEVELS; OPTIMIZATION; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

MOLECULAR DYNAMICS;

EID: 0037173862     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp020550e     Document Type: Article

References (57)

1. Roos, B.O.; Fülscher, M.; Malmqvist, P.-A.; Merchan, M.; Serrano-Andres, L. In Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy; Langhoff, S.R., Ed.; Kluver Academic Publishers: Dordrecht, The Netherlands, 1995.
2. Roos, B.O.; Andersson, K.; Fülscher, M.P.; Malmquist, P.; Serrano-Andres, L.; Pierloot, K.; Merchan, M. Adv. Chem. Phys. 1996, 63, 219.
3. Merchan, M.; Serrano-Andres, L.; Fülscher, M.P.; Roos, B.O. In Recent Advances in Multireference Methods; Hirao, K., Ed.; World Scientific Publishing: Singapore, 1999.
4. Murphy, R.B.; Messmer, R.P. Chem. Phys. Lett. 1991, 183, 443.
5. Murphy, R.B.; Messmer, R.P. J. Chem. Phys. 1992, 97, 4170.
6. Møller, C.; Plesset, M.S. Phys. Rev. 1934, 46, 618.
7. Grimme, S.; Waletzke, M. Phys. Chem. Chem. Phys. 2000, 2, 2075.
8. Grimme, S.; Parac, M.; Waletzke, M. Chem. Phys. Lett. 2001, 339, 380.
9. Garoufalis, C.S.; Zdetsis, A.D.; Grimme, S. Phys. Rev. Lett. 2001, 87, 276402.
10. Celani, P.; Werner, H.-J. J. Chem. Phys. 2000, 112, 5546.
11. Casida, M.E. In Recent Advances in Density Functional Methods; Chong, D.P., Ed.; World Scientific: Singapore, 1995.
12. Christiansen, O.; Koch, H.; Jørgensen, P. Chem. Phys. Lett. 1995, 243, 409.
13. Hättig, C.; Wiegend, F. J. Chem. Phys. 2000, 113, 5154.
14. Turbomole (version 5.3): Ahlrichs, R.; Bär, M.; Baron, H.-P.; Bauernschmitt, R.; Böcker, S.; Ehrig, M.; Eichkorn, K.; Elliott, S.; Furche, F.; Haase, F.; Häser, M.; Horn, H.; Huber, C.; Huniar, U.; Kattannek, M.; Kölmel, C.; Kollwitz, M.; May, K.; Ochsenfeld, C.; Öhm, H.; Schäfer, A.; Schneider, U.; Treutler, O.; von Arnim, M.; Weigend, F.; Weis, P.; Weiss, H., Universität Karlsruhe, Germany, 2000.
15. Bauernschmitt, R.; Ahlrichs, R. Chem. Phys. Lett. 1996, 256, 454.
16. Waletzke, M. Ph.D. Thesis, Universität Bonn, Germany, 2001.
17. RIMR (version 2.2): A general multi-reference MP2 program: Grimme, S.; Waletzke, M., Universität Münster, Germany, 2001.
18. Schäfer, A.; Huber, C.; Ahlrichs, R. J. Chem. Phys. 1994, 100, 5829.
19. Vahtras, O.; Almlöf, J.; Feyereisen, M.W. Chem. Phys. Lett. 1993, 213, 514.
20. Weigend, F.; Häser, M. Theor. Chem. Acc. 1997, 97, 331.
21. Weigend, F.; Häser, M.; Patzelt, H.; Ahlrichs, R. Chem. Phys. Lett. 1988, 294, 143.
22. Becke, A.D. J. Chem. Phys. 1994, 98, 5648.
23. Lee, C.; Yang, W.; Parr, R.G. Phys. Rev. B 1988, 37, 785.
24. Buenker, R.J.; Peyerimhoff, S.D. Theor. Chim. Acta 1974, 35, 33.
25. Hollas, J.M. Spectrochim. Acta 1963, 19, 753.
26. Ilich, P. Can. J. Spectrosc. 1987, 67, 3274.
27. Strickland, E.J.; Horwitz, J.; Billups, C. Biochemistry 1970, 25, 4914.
28. Edwards, L.; Dolphin, D.H.; Gouterman, M.; Adler, A.D. J. Mol. Specrrosc. 1971, 38, 16.
29. Innes, K.K.; Ross, I.G.; Moomaw, W.R. J. Mol. Spectrosc. 1988, 132, 492.
30. Wang, C.R.C.; Pollack, S.; Kappes, M.M. Chem. Phys. Lett. 1990, 166, 26.
31. Platt, J.R. J. Chem. Phys. 1949, 17, 484.
32. Steiner, R.P.; Michl, J. J. Am. Chem. Soc. 1978, 100, 6861.
33. Klevens, H.B.; Platt, J.R. J. Chem. Phys. 1949, 17, 470.
34. Kawashima, Y.; Hashimoto, T.; Nakano, H.; Hirao, K. Theor. Chem. Acc. 1999, 102, 49.
35. Serrano-Andres, L.; Roos, B.O. J. Am. Chem. Soc. 1996, 118, 185.
36. Klessinger, M.; Lüttke, W. Tetrahedron 1963, 19, 315.
37. Serrano-Andres, L.; Roos, B.O. Chem.-Eur. J. 1997, 3, 717.
38. Fülscher, P.M.; Andersson, K.; Roos, B.O. J. Phys. Chem. 1992, 96, 9204.
39. Simon, J.G.G.; Schweig, A.; Xie, Y.; Schaefer, H.F., III. Chem. Phys. Lett. 1992, 200, 631.
40. Ohmori, N.; Suzuki, T.; Ito, M. J. Phys. Chem. 1988, 92, 1086.
41. Molina, V.; Merchan, M. J. Phys. Chem. A 2001, 105, 3745.
42. Hanrath, M.; Peyerimhoff, S.D. Chem. Phys. Lett. 2001, 337, 368.
43. Becke, A.D. Phys. Rev. A 1988, 38, 3098.
44. Perdew, J. Phys. Rev. B 1986, 33, 8822.
45. Becke, A.D. J. Chem. Phys. 1993, 98, 1372.
46. Boyle, M.E.; Williamson, B.E.; Schatz, P.N.; Marks, J.P.; Snyder, P.A. Chem. Phys. Lett. 1986, 125, 349.
47. Hätser, M.; Treutler, O. J. Chem. Phys. 1995, 102, 3703.
48. Bonacic-Koutecky, V.; Fantucci, P.; Koutecky, J. Chem. Phys. Lett. 1990, 166, 32.
49. Sohn, Y.S.; Hendrickson, D.N.; Gray, H.B. J. Am. Chem. Soc. 1971, 93, 3603.
50. Beach, N.A.; Gray, H.B. J. Am. Chem. Soc. 1968, 90, 5713.
51. Mullen, P.; Orloff, M.K. J. Chem. Phys. 1969, 51, 2276.
52. Bavia, M.; Bertinelli, F.; Taliani, C.; Zauli, C. Mol. Phys. 1985, 31, 479.
53. Christiansen, O.; Gauss, J.; Stanton, J.F.; Jørgensen, P. J. Chem. Phys. 1999, 111, 525.
54. Serrano-Andres, L.; Merchan, M.; Nebot-Gil, I.; Roos, B.O.; Ffilscher, M. J. Am. Chem. Soc. 1993, 115, 6184.
55. Tozer, D.; Handy, N.C. J. Chem. Phys. 1998, 109, 10180.
56. Huber, V.; Asmis, K.R.; Sergenton, A.C.; Allan, M.; Grimme, S. J. Phys. Chem. A 1998, 102, 3524.
57. Schäfer, A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571.