Hybrid exchange-correlation functional for core, valence, and Rydberg excitations: Core-valence-Rydberg B3LYP

Journal of Chemical Physics

Volumn 125, Issue 6, 2006, Pages

  Nakata, Ayako ^a   Imamura, Yutaka ^a   Nakai, Hiromi ^a  

^a WASEDA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CORRELATION THEORY; ELECTRIC EXCITATION; NUMERICAL METHODS; PROBABILITY DENSITY FUNCTION;

HYBRID EXCHANGE CORRELATION FUNCTIONAL; RYDBERG ORBITALS; VALENCE ORBITALS;

ELECTRONIC STRUCTURE;

EID: 33747314443     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2227379     Document Type: Article

References (35)

1. M. E. Casida, in Recent Advances in Density Functional Methods, edited by D. P. Chong (World Scientific, Singapore, 1995), Pt. 1, p. 155.
2. R. Bauernschmitt and R. Ahlrichs, Chem. Phys. Lett. 256, 454 (1996).
3. S. Hirata and M. Head-Gordon, Chem. Phys. Lett. 314, 291 (1999).
4. S. Hirata, M. Head-Gordon, and R. J. Bartlett, J. Chem. Phys. 111, 10774 (1999).
5. Y. Imamura and H. Nakai, Chem. Phys. Lett. 419, 297 (2006).
6. M. E. Casida and D. R. Salahub, J. Chem. Phys. 113, 8918 (2000).
7. H. Appel, E. K. U. Gross, and K. Burke, Phys. Rev. Lett. 90, 043005 (2003).
8. R. van Leeuwen and E. J. Baerends, Phys. Rev. A 49, 2421 (1994).
9. D. J. Tozer and N. C. Handy, J. Chem. Phys. 109, 10180 (1998).
10. Y. Tawada, T. Tsuneda, S. Yanagisawa, T. Yanai, and K. Hirao, J. Chem. Phys. 120, 8425 (2004).
11. Y. Imamura, T. Otsuka, and H. Nakai, J. Comput. Chem. (in press).
12. Y. Imamura and H. Nakai, Int. J. Quantum Chem. (in press).
13. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
14. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
15. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
16. A. Nakata, Y. Imamura, T. Ostuka, and H. Nakai, J. Chem. Phys. 124, 094105 (2006).
17. S. Huzinaga and C. Arnau, Phys. Rev. A 1, 1285 (1970).
18. S. Huzinaga and C. Arnau, J. Chem. Phys. 54, 1948 (1971).
19. A. D. Becke, J. Chem. Phys. 98, 1372 (1993).
20. J. C. Slater, Phys. Rev. 81, 385 (1951).
21. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
22. C. C. J. Roothaan, Rev. Mod. Phys. 32, 179 (1960).
23. S. Huzinaga, Bunshikidouhou (Iwanami Shoten, Tokyo, 1980) (in Japanese).
24. K. Hirao and H. Nakatsuji, J. Chem. Phys. 59, 1457 (1973).
25. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
26. T. H. Dunning and P. J. Hay, in Methods of Electronic Structure Theory, edited by H. F. Schaefer III (Plenum, New York, 1977), Vol. 3.
27. C.-H. Hu and D. P. Chong, Chem. Phys. Lett. 262, 729 (1996).
28. M. Ohno, P. Decleva, and G. Fronzoni, J. Chem. Phys. 109, 10180 (1998).
29. J. Adachi, N. Kosugi, E. Shigemasa, and A. Yagishita, Chem. Phys. Lett. 309, 427 (1999).
30. Y. Ma, C. T. Chen, G. Meigs, K. Randall, and F. Sette, Phys. Rev. A 44, 1848 (1991).
31. G. Remmers, M. Domke, A. Puschmann, T. Mandel, C. Xue, G. Kaindl, E. Hudson, and D. A. Shirley, Phys. Rev. A 46, 3935 (1992).
32. M. Domke, C. Xue, A. Puschmann, T. Mandel, E. Hudson, D. A. Shirley, and G. Kaindl, Chem. Phys. Lett. 173, 122 (1990).
33. C. T. Chen, Y. Ma, and F. Sette, Phys. Rev. A 40, 6737 (1989).
34. R. Püttner, I. Dominguez, T. J. Morgan, C. Cisneros, R. F. Fink, E. Rotenberg, T. Warwick, M. Domke, G. Kaindl, and A. S. Schlachter, Phys. Rev. A 59, 3415 (1999).
35. R. Dressier and M. Allan, J. Chem. Phys. 87, 4510 (1987).