Augmenting basis set for time-dependent density functional theory calculation of excitation energies: Slater-type orbitals for hydrogen to krypton

Molecular Physics

Volumn 103, Issue 6-8, 2005, Pages 749-761

  Chong, D P ^a  

^a UNIVERSITY OF BRITISH COLUMBIA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER PROGRAMMING; HYDROGEN; KRYPTON; MOLECULAR DYNAMICS; MOLECULAR ORIENTATION; POLARIZATION;

CLOSE-SHELL MOLECULES; DYNAMIC POLARIZABILITY; TIME-DEPENDENT DENSITY;

PROBABILITY DENSITY FUNCTION;

EID: 20344375326     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970412331333618     Document Type: Article

References (25)

1. M.E. Casida, In Recent Advances in Density Functional Methods, Part I, D.P. Chong (Ed.), pp. 155-192, World Scientific, Singapore (1995).
2. M.E. Casida, In Recent Developments and Applications of Modern Density Functional Theory, J.M. Seminario (Ed.), pp. 389-439, Elsevier, Amsterdam (1996).
3. M.E. Casida, C. Jamorski, K.C. Casida, D.R. Salahub, J. chem. Phys., 108, 4439 (1998).
4. D.J. Tozer, N.C. Handy, J. chem. Phys., 109, 10180 (1998).
5. W. Koch, M.C. Holthausen, A Chemist's Guide to DFT, Wiley-VCH, Weinheim (2000).
6. P.R.T. Schipper, O.V. Gritsenko, S.J.A. van Gisbergen, E.J. Baerends, J. chem. Phys., 112, 1344 (2000).
7. M. Grüning, O.V. Gritsenko, S.J.A. van Gisbergen, E.J. Baerends, J. chem. Phys., 114, 652 (2001).
8. M. Grüning, O.V. Gritsenko, S.J.A. van Gisbergen, E.J. Baerends, J. chem. Phys., 116, 9591 (2002).
9. D.P. Chong, M. Grüning, E.J. Baerends, J. comput. Chem., 24, 1582 (2003).
10. G.D. Zeiss, W.R. Scott, N. Suzuki, D.P. Chong, S.R. Langhoff, Mol. Phys., 37, 1543 (1979).
11. G.S. Handler, D.W. Smith, H.J. Silverstone, J. chem. Phys., 73, 3936 (1980).
12. M.E. Casida, D.P. Chong, Chem. Phys., 132, 391, and references therein
13. such as N.C. Handy, M.T. Marron, H.J. Silverstone, Phys. Rev., 180, 45 (1969).
14. M. Levy, R.G. Parr, J. Chem. Phys., 64, 2707 (1976).
15. J.K. Katriel, E.R. Davidson, Proc. Natl. Acad. Sci. US 77, 4403 (1986).
16. E. Clementi, C. Roetti, Atomic Data Nuclear Data Tables 14, p. 177 (1974).
17. D.P. Chong unpublished results. In this preliminary study, the fit set of each augmented basis set was copied from that of the corresponding atom in the QZ4P Set. Such a choice led to better coverage of the one-electron space near the nucleus but a poorer one in the diffuse region than the current choice of fit set from the large basis set QZ3P3D.
18. ADF Program System, Release 2003, Scientific Computing & Modelling, NV, Amsterdam.
19. D.P. Chong, E. van Lenthe, S.J.A. van Gisbergen, E.J. Baerends, J. comput. Chem. 25, 1030 (2004).
20. E. van Lenthe, E.J. Baerends, J. comput. Chem., 24, 1142 (2003).
21. J.B. Foresman, M. Head-Gordon, J.A. Pople, M.J. Frisch, J. phys. Chem., 96, 135 (1992).
22. S. Taylor, D.G. Wilden, J. Comer, Chem. Phys., 70, 291 (1982).
23. D.J. Clouthier, D.A. Ramsay, Ann. Rev. Phys. Chem., 70, 291 (1983).
24. K.P. Huber, G. Herzberg, Molecular Spectra and Molecular Structure, Van Nostrand Reinhold, New York (1979).
25. K.-L. Hellwege (Ed), Landolt-Bornstein Numerical Data and Functional Relationship in Science and Technology, New Series, Group II, Vol. 7, Springer, Berlin (1976).