An efficient state-specific scheme of time-dependent density functional theory

Chemical Physics Letters

Volumn 420, Issue 4-6, 2006, Pages 391-396

  Chiba, Mahito ^a   Tsuneda, Takao ^a   Hirao, Kimihiko ^a  

^a UNIVERSITY OF TOKYO   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; CARBON MONOXIDE; HYDROGEN; MATRIX ALGEBRA; STORAGE ALLOCATION (COMPUTER);

DAVIDSON ALGORITHM; EXCITATION ENERGY; SS-TDDFT; STATE-SPECIFIC SCHEME FOR TIME-DEPENDENT DENSITY FUNCTIONAL THEORY;

PROBABILITY DENSITY FUNCTION;

EID: 33644664274     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2006.01.015     Document Type: Article

References (26)

1. M.E. Casida Recent Advances in Computational Chemistry 1995 World Scientific Singapore
2. C. Jamorski, M.E. Casida, and D.R. Salahub J. Chem. Phys. 104 1996 5134
3. R. Bauernschmitt, and R. Ahlrichs Chem. Phys. Lett. 256 1996 454
4. K.B. Wiberg, R.E. Stratmann, and M.J. Frisch Chem. Phys. Lett. 297 1998 60
5. R.E. Stratmann, G.E. Scuseria, and M.J. Frisch J. Chem. Phys. 109 1998 8218
6. D.J. Tozer, and N.C. Handy J. Chem. Phys. 109 1998 10180
7. S. Hirata, and M. Head-Gordon Chem. Phys. Lett. 302 1999 375
8. C.V. Caillie, and R.D. Amos Chem. Phys. Lett. 308 1999 249
9. C.V. Caillie, and R.D. Amos Chem. Phys. Lett. 317 2000 159
10. F. Furche, and R. Ahlrichs J. Chem. Phys. 117 2002 7433
11. R. McWeeny Methods of Molecular Quantum Mechanics second edn. 1992 Academic Press UK
12. E. Davidson J. Comput. Phys. 17 1975 87
13. S.J.A. van Gisbergen, C.F. Guerra, and E.J. Baerends J. Comput. Chem. 21 2000 1511
14. S. Yanagisawa, T. Tsuneda, and K. Hirao J. Theor. Comput. Chem. 4 2005 265 (APCTCC special issue)
15. H. Appel, E.K.U. Gross, and K. Burke Phys. Rev. Lett. 90 2003 043005
16. S. Swain Adv. At. Mol. Phys. 22 1982 387
17. W. Kohn, and L.J. Sham Phys. Rev. A 140 1965 1133
18. J.C. Slater The Self-Consistent Field for Molecules and Solids vol. 4 1974 McGraw-Hill New York
19. S.H. Vosko, L. Wilk, and M. Nusair Can. J. Phys. 58 1980 1200
20. A.D. Becke Phys. Rev. A 38 1988 3098
21. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
22. T. Tsuneda, T. Suzumura, and K. Hirao J. Chem. Phys. 110 1999 10664
23. R. Krishnan, J.S. Binkley, R. Seeger, and J.A. Pople J. Chem. Phys. 72 1980 650
24. W.J. Hehre, R. Ditchfield, and J.A. Pople J. Chem. Phys. 56 1972 2257
25. J.J.P. Stewart J. Comput. Chem. 10 1989 209
26. J.J.P. Stewart J. Comput. Chem. 10 1989 221