Calculation of Verdet constants with time-dependent density functional theory: Implementation and results for small molecules

Journal of Chemical Physics

Volumn 122, Issue 7, 2005, Pages

  Krykunov, Mykhaylo ^a,b,c   Banerjee, Arup ^a,b,c   Ziegler, Tom ^a,c   Autschbach, Jochen ^a  

^a UNIVERSITY AT BUFFALO   (United States)

^b RAJA RAMANNA CENTRE FOR ADVANCED TECHNOLOGY   (India)

^c UNIVERSITY OF CALGARY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

DIFFUSE FUNCTIONS; GAUGE-INCLUDING ATOMIC ORBITALS (GIAO); KOHN-SHAM POTENTIAL; MAGNETO-OPTICAL ROTATIONS;

ATOMIC PHYSICS; CONVERGENCE OF NUMERICAL METHODS; MAGNETOOPTICAL EFFECTS; PHASE TRANSITIONS; POLARIZATION; PROBABILITY DENSITY FUNCTION;

MOLECULES;

EID: 22944440687     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1850919     Document Type: Article

References (45)

1. M. Faraday, Philos. Trans. R. Soc. London 136, 1 (1845).
2. M. Faraday, Philos. Mag. 28, 294 (1846).
3. A. D. Buckingham and L. C. Parlett, Mol. Phys. 91, 805 (1997).
4. M. Jaszuński and A. Rizzo, Mol. Phys. 96, 855 (1999).
5. E. M. Verdet, Ann. Chim. Phys. 41, 370 (1854).
6. A. D. Buckingham and P. J. Stephens, Annu. Rev. Phys. Chem. 17, 399 (1966).
7. P. J. Stephens, Annu. Rev. Phys. Chem. 25, 201 (1974).
8. P. J. Stephens, Adv. Chem. Phys. 35, 197 (1976).
9. T. Y. Chang, J. Chem. Phys. 54, 1433 (1971).
10. D. M. Bishop and S. M. Cybuslki, J. Chem. Phys. 93, 590 (1990).
11. W. A. Parkinson, S. P. A. Sauer, and J., J. Chem. Phys. 98, 487 (1993).
12. M. Jaszunski, P. Jørgensen, A. Rizzo, K. Ruud, and T. Helgaker, Chem. Phys. Lett. 222, 263 (1994).
13. S. Coriani, C. Hättig, P. Jørgensen, A. Halkier, and A. Rizzo, Chem. Phys. Lett. 291, 445 (1997).
14. S. Coriani, P. Jørgensen, O. Christiansen, and J. Gauss, Chem. Phys. Lett. 330, 463 (2000).
15. S. Coriani, C. Hättig, P. Jørgensen, and T. Helgaker, J. Chem. Phys. 113, 3561 (2000).
16. F. London, J. Phys. Radium 8, 397 (1937).
17. R. Ditchfield, Mol. Phys. 27, 789 (1974).
18. A. Banerjee, J. Autschbach, and T. Ziegler, Int. J. Quantum Chem. 101, 572 (2005).
19. E.J. Baerends, J. Autschbach, A. Bérces, et al. Amsterdam Density Functional, Theoretical Chemistry, Vrije Universiteit, Amsterdam, URL http://www.scm.com.
20. E. K. U. Gross, J. F. Dobson, and M. Petersilka, Top. Curr. Chem. 181, 81 (1996).
21. N. C. Handy, R. D. Amos, J. F. Gaw, J. E. Rice, and E. D. Simandrias, Chem. Phys. Lett. 120, 151 (1985).
22. X. Gonze, Phys. Rev. A 52, 1096 (1995).
23. S. P. Karna and M. Dupuis, J. Comput. Chem. 12, 487 (1991).
24. S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends, Comput. Phys. Commun. 118, 119 (1999).
25. J. Autschbach and T. Ziegler, J. Chem. Phys. 116, 891 (2002).
26. J. Autschbach, T. Ziegler, S. J. A. van Gisbergen, and E. J. Baerends, J. Chem. Phys. 116, 6930 (2002).
27. J. Autschbach, T. Ziegler, S. Patchkovskii, S. J. A. van Gisbergen, and E. J. Baerends, J. Chem. Phys. 117, 581 (2002).
28. E. van Lenthe and E. J. Baerends, J. Comput. Chem. 24, 1142 (2003).
29. E. van Lenthe, E. J. Baerends, and J. G. Snijders, J. Chem. Phys. 99, 4597 (1993).
30. E. van Lenthe, Ph.D. thesis, Vrije Universiteit Amsterdam, Netherlands, 1996.
31. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
32. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
33. Y. Zhang and W. Yang, Phys. Rev. Lett. 80, 890 (1998).
34. P. R. T. Schipper, O. V. Gritsenko, S. J. A. van Gisbergen, and E. J. Baerends, J. Chem. Phys. 112, 1344 (2000).
35. D. P. Chong, O. V. Gritsenko, and E. J. Baerends, J. Chem. Phys. 116, 1760 (2002).
36. M. Grüning, O. V. Gritsenko, S. J. A. van Gisbergen, and E. J. Baerends, J. Chem. Phys. 116, 9591 (2002).
37. S. J. A. van Gisbergen, J. M. Pacheco, and E. J. Baerends, Phys. Rev. A 63, 063201 (2001).
38. J. Poater, E. van Lenthe, and E. J. Baerends, J. Chem. Phys. 118, 8584 (2003).
39. J. Autschbach and B. Le Guennic, J. Am. Chem. Soc. 125, 13585 (2003).
40. J. Autschbach and B. Le Guennic, Chem.-Eur. J. 10, 2581 (2004).
41. L. R. Ingersoll and D. H. Liebenberg, J. Opt. Soc. Am. 46, 538 (1956).
42. L. R. Ingersoll and D. H. Liebenberg, J. Opt. Soc. Am. 48, 339 (1958).
43. A. B. Villaverde and D. A. Donatti, J. Chem. Phys. 71, 4021 (1979).
44. G. te Velde and E. J. Baerends, J. Comput. Phys. 99, 84 (1992).
45. J. Gauss, Molecular Properties, in Modern Methods and Algorithms of Quantum Chemistry Vol. 3, edited by, J. Grotendorst, (John von Neumann Institute for Computing, Jülich, 2000), pp. 541-592.