Locally correlated equation-of-motion coupled cluster theory for the excited states of large molecules

Chemical Physics Letters

Volumn 366, Issue 5-6, 2002, Pages 611-622

  Daniel Crawford, T ^a   King, Rollin A ^b  

^a VIRGINIA POLYTECHNIC INSTITUTE AND STATE UNIVERSITY   (United States)

^b BETHEL UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0037146743     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(02)01639-1     Document Type: Article

References (35)

1. B. Roos, M. Fülscher, P.-Å. Malmqvist, M. Merchán, L. Serrano-Andrés, in: S. Langhoff (Ed.), Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, Kluwer Academic Publishers, Dordrecht, 1995, p. 357.
2. J.B. Foresman, M. Head-Gordon, J.A. Pople, M.J. Frisch, J. Phys. Chem. A 96 (1992) 135.
3. M. Head-Gordon, R.J. Rico, M. Oumi, T.J. Lee, Chem. Phys. Lett. 219 (1994) 21.
4. J.F. Stanton, J. Gauss, N. Ishikawa, M. Head-Gordon, J. Chem. Phys. 103 (1995) 4160.
5. D. Maurice, M. Head-Gordon, J. Phys. Chem. A 100 (1996) 6131.
6. M. Head-Gordon, T.J. Lee, in: R.J. Bartlett (Ed.), Recent Advances in Coupled-Cluster Methods, World Scientific, Singapore, 1997, p. 221.
7. D.J. Rowe, Rev. Mod. Phys. 40 (1968) 153.
8. M.E. Casida, in: D.P. Chong (Ed.), Recent Advances in Density Functional Methods, vol. 1, World Scientific, Singapore, 1995.
9. T.D. Crawford, H.F. Schaefer, in: K.B. Lipkowitz, D.B. Boyd (Eds.), Reviews in Computational Chemistry, vol. 14, VCH Publishers, New York, 2000, p. 33 (Chapter 2).
10. J. Gauss, in: P. Schleyer (Ed.), Encyclopedia of Computational Chemistry, Wiley, New York, 1998.
11. R.J. Bartlett, in: D.R. Yarkony (Ed.), Modern Electronic Structure Theory, Advanced Series in Physical Chemistry, vol. 2, World Scientific, Singapore, 1995, p. 1047 (Chapter 16).
12. T.J. Lee, G.E. Scuseria, in: S.R. Langhoff (Ed.), Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, Kluwer Academic Publishers, Dordrecht, 1995, p. 47.
13. H. Koch, P. Jørgensen, J. Chem. Phys. 93 (1990) 3333.
14. J.F. Stanton, R.J. Bartlett, J. Chem. Phys. 98 (1993) 7029.
15. S.R. Gwaltney, M. Nooijen, R.J. Bartlett, Chem. Phys. Lett. 248 (1996) 189.
16. P. Pulay, Chem. Phys. Lett. 100 (1983) 151.
17. S. Saebo, P. Pulay, Ann. Rev. Phys. Chem. 44 (1993) 213.
18. P. Pulay, S. Sæbø, Theor. Chim. Acta 69 (1986) 357.
19. S. Sæbø, P. Pulay, J. Chem. Phys. 86 (1987) 914.
20. M. Häser, J. Almlöf, J. Chem. Phys. 96 (1992) 489.
21. P.E. Maslen, M. Head-Gordon, Chem. Phys. Lett. 283 (1998) 102.
22. P.Y. Ayala, G.E. Scuseria, J. Chem. Phys. 110 (1999) 3660.
23. C. Hampel, H.-J. Werner, J. Chem. Phys. 104 (1996) 6286.
24. P. Maslen, M. Head-Gordon, J. Chem. Phys. 109 (1998) 7093.
25. G.E. Scuseria, P.Y. Ayala, J. Chem. Phys. 111 (1999) 8330.
26. M. Schütz, G. Hetzer, H.-J. Werner, J. Chem. Phys. 111 (1999) 5691.
27. M. Lee, P. Maslen, M. Head-Gordon, J. Chem. Phys. 112 (2000) 3592.
28. P.E. Maslen, M.S. Lee, M. Head-Gordon, Chem. Phys. Lett. 319 (2000) 205.
29. G. Hetzer, M. Schütz, H. Stoll, H.-J. Werner, J. Chem. Phys. 113 (2000) 9443.
30. M. Schütz, H.-J. Werner, J. Chem. Phys. 114 (2001) 661.
31. J.F. Stanton, J. Gauss, J.D. Watts, R.J. Bartlett, J. Chem. Phys. 94 (1991) 4334.
32. J. Pipek, P.G. Mezey, J. Chem. Phys. 90 (1989) 4916.
33. J.W. Boughton, P. Pulay, J. Comp. Chem. 14 (1993) 736.
34. J. Gauss, H.-J. Werner, Phys. Chem. Chem. Phys. 2 (2000) 2083.
35. T.D. Crawford, C.D. Sherrill, E.F. Valeev et al., PSI 3.1, 2002.