Time-dependent density functional theory as a foundation for a firmer understanding of sum-over-states density functional perturbation theory: "Loc.3" approximation

International Journal of Quantum Chemistry

Volumn 91, Issue 2 SPEC, 2003, Pages 67-83

  Fadda, Elisa ^a,b   Casida, Mark E ^a,d   Salahub, Dennis R ^a,b,c  

^a UNIVERSITÉ DE MONTRÉAL   (Canada)

^b Centre de Recherche en Calcul Applique   (Canada)

^c NATIONAL RESEARCH COUNCIL CANADA   (Canada)

^d UNIV GRENOBLE ALPES   (France)

Author keywords

Magnetic perturbations; NMR chemical shifts; Sum over states density functional perturbation theory; Time dependent DFT

Indexed keywords

CURRENT DENSITY; ELECTRIC FIELDS; MAGNETIC FIELDS; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION;

DENSITY FUNCTIONAL PERTURBATION THEORY (DFPT);

NUCLEAR MAGNETIC RESONANCE;

EID: 0037439227     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10434     Document Type: Conference Paper

References (29)

1. Kutzelnigg, W.; Fleischer, U.; Schindler, M. NMR Basic Principles Progr 1993, 23, 165.
2. Jameson, C. J. Annu Rev Phys Chem 1996, 47, 135.
3. de Dios, A. C. Progr Nucl Magn Reson Spectrosc 1996, 29, 229.
4. Jameson, C. J. Nucl Magn Reson 1997, 26, 46.
5. Fukui, H. Nucl Magn Reson 1997, 26, 147.
6. Fukui, H. Progr Nucl Magn Reson Spectrosc 1997, 31, 317.
7. Schreckenbach, G.; Ziegler, T. Theor Chim Acta 1998, 99, 71.
8. Helgaker, T.; Jaszunski, M.; Ruud, K. Chem Rev 1999, 99, 293.
9. Malkin, V. G.; Malkina, O. L.; Casida, M. E.; Salahub, D. R. J Am Chem Soc 1994, 116, 5898.
10. Wilson, P. J.; Amos, R. D.; Handy, N. C. Mol Phys 1999, 97, 757.
11. Jamorski, C.; Casida, M. E.; Salahub, D. R. J Chem Phys 1996, 104, 5134.
12. Casida, M. E. In Recent Advances in Density Functional Methods, Part I; Chong, D. P., Ed.; World Scientific: Singapore, 1995; pp. 155-192.
13. Hirato, S.; Head-Gordon, M. Chem Phys Lett 1999, 314, 291.
14. Casida, M. E.; Gutierrez, F.; Guan, J.; Gadea, F.-X.; Salahub, D. R.; Daudey, J.-P. J Chem Phys 2000, 113, 7062.
15. Hunt, W. J.; Goddard, W. A. Chem Phys Lett 1969, 3, 414.
16. Hunt, W. J.; Goddard, W. A. Chem Phys Lett 1974, 24, 464.
17. Ågren, H.; Carravetta, V.; Vahtras, O.; Pettersson, L. G. M. Theor Chem Acta 1997, 97, 14.
18. Malkin, V. G.; Malkina, O. L.; Eriksson, L. A.; Salahub, D. R. In Modern Density Functional Theory: A Tool for Chemistry, Vol. 2, Theoretical and Computational Chemistry; Seminario, J. M.; Politzer, P., eds. Elsevier Science B.V.: Amsterdam, 1995; p. 273.
19. St-Amant, A.; Salahub, D. R. Chem Phys Lett 1990, 169, 387; St-Amant, A. Ph.D. Thesis, University of Montreal, 1992; Casida, M. E.; Daul, C.; Goursot, A.; Koester, A.; Pettersson, L. G. M.; Proynov, E.; St-Amant, A.; Salahub, D. R. principal authors, Chretien, S.; Duarte, H.; Godbout, N., Guan, J.; Jamorski, C.; Leboeuf, M.; Malkin, V.; Malkina, O.; Nyberg, M.; Pedocchi, L.; Sim, F.; Vela, A. et al. DEMON-KS version 3.5; DEMON Software, Montreal, 1998.
20. St-Amant, A.; Salahub, D. R. Chem Phys Lett 1990, 169, 387; St-Amant, A. Ph.D. Thesis, University of Montreal, 1992; Casida, M. E.; Daul, C.; Goursot, A.; Koester, A.; Pettersson, L. G. M.; Proynov, E.; St-Amant, A.; Salahub, D. R. principal authors, Chretien, S.; Duarte, H.; Godbout, N., Guan, J.; Jamorski, C.; Leboeuf, M.; Malkin, V.; Malkina, O.; Nyberg, M.; Pedocchi, L.; Sim, F.; Vela, A. et al. DEMON-KS version 3.5; DEMON Software, Montreal, 1998.
21. St-Amant, A.; Salahub, D. R. Chem Phys Lett 1990, 169, 387; St-Amant, A. Ph.D. Thesis, University of Montreal, 1992; Casida, M. E.; Daul, C.; Goursot, A.; Koester, A.; Pettersson, L. G. M.; Proynov, E.; St-Amant, A.; Salahub, D. R. principal authors, Chretien, S.; Duarte, H.; Godbout, N., Guan, J.; Jamorski, C.; Leboeuf, M.; Malkin, V.; Malkina, O.; Nyberg, M.; Pedocchi, L.; Sim, F.; Vela, A. et al. DEMON-KS version 3.5; DEMON Software, Montreal, 1998.
22. Vosko, S. H.; Wilk, L.; Nusair, M. Can J Phys 1980, 58, 1200.
23. Perdew, J. P.; Wang, Y. Phys Rev B 1986, 33, 8800.
24. Perdew, J. P. Phys Rev B 1986, 33, 8822.
25. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys Rev B 1992; 46, 6671; erratum, 1993, 48, 4978.
26. Casida, M. E.; Casida, K. C.; Salahub, D. R. Int J Quantum Chem 1998, 70, 933.
27. Casida, M. E.; Salahub, D. R. J Chem Phys 2000, 113, 8918.
28. van Leeuwen, R.; Baerends, E. J. Phys Rev A 1994, 49, 2421.
29. Cybulski, S. M.; Bishop, D. M. J Chem Phys 1997, 106, 4082.