A comparison of density-functional-theory and coupled-cluster frequency-dependent polarizabilities and hyperpolarizabilities

Molecular Physics

Volumn 103, Issue 2-3, 2005, Pages 439-450

  Sałek, Paweł ^a,b   Helgaker, Trygve ^a   Vahtras, Olav ^b   Ågren, Hans ^b   Jonsson, Dan ^c,d   Gauss, Jürgen ^c  

^a UNIVERSITY OF OSLO   (Norway)

^b ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

^c JOHANNES GUTENBERG UNIVERSITY   (Germany)

^d STOCKHOLM UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC COMPOUNDS; ENERGY ABSORPTION; FREQUENCIES; MOLECULAR DYNAMICS; NITROGEN COMPOUNDS; PROBABILITY DENSITY FUNCTION; WATER;

HYPERPOLARIZABILITIES; LINEAR RESPONSE; LOCAL-DENSITY; POLARIZABILITIES;

POLARIZATION;

EID: 27144484826     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970412331319254     Document Type: Article

References (40)

1. D.P. Chong, J. Chinese chem. Soc., 39, 375 (1992).
2. J. Guan, P. Duffy, J.T. Carter, D.P. Chong, K.C. Casida, M.E. Casida, M. Wrinn, J. chem. Phys., 98, 4753 (1993).
3. R.M. Dickson, A.D. Becke, J. phys. Chem., 100, 16105 (1996).
4. S.J.A. van Gisbergen, J.G. Snijders, E.J. Baerends, J. chem. Phys., 109, 10644 (1998).
5. A. Cohen, N.C. Handy, D. Tozer, Chem. Phys. Lett., 303, 391 (1999).
6. D. Tozer, N.C. Handy, J. chem. Phys., 109, 10180 (1998).
7. P. Salek, O. Vahtras, T. Helgaker, H. Ågren, J. chem. Phys, 117, 9630 (2002).
8. P.A.M. Dirac, Cambridge Phil. Soc., 26, 376 (1930).
9. S.J. Vosko, L. Wilk, M. Nusair, Can. J. Phys., 58, 1200 (1980).
10. A.D. Becke, Phys. Rev. A, 38, 3098 (1988).
11. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B, 37, 785 (1988).
12. P.J. Stephens, F.J. Devlin, C.F. Chabalowski, M.J. Frisch, J. phys. Chem., 98, 11623 (1994).
13. A.D. Becke, J. chem. Phys., 98, 5648 (1993).
14. O. Christiansen, H. Koch, P. Jørgensen, Chem. Phys. Lett., 243, 409 (1995).
15. G. D. Purvis III, R.J. Bartlett, J. chem. Phys., 76, 1910 (1982).
16. H. Koch, O. Christiansen, P. Jørgensen, A.M. Sanchez de Meras, T. Helgaker, J. chem. Phys., 106, 1808 (1997).
17. J. Gauss, O. Christiansen, J.F. Stanton, Chem. Phys. Lett., 296, 117 (1998).
18. 2O and 0.05 a.u. and less for CO) and that the corrected values are reported and used in the present work (1999).
19. T. Helgaker, H.J.A. Jensen, P. Jørgensen, J. Olsen, K. Ruud, H. Ågren, A.A. Auer, K.L. Bak, V. Bakken, O. Christiansen, S. Coriani, P. Dahle, E.K. Dalskov, T. Enevoldsen, B. Fernandez, C. Hättig, K. Hald, H. Heiberg, H. Hettema, D. Jonsson, S. Kirpekar, R. Kobayashi, H. Koch, K.V. Mikkelsen, P. Norman, M.J. Packer, T.B. Pedersen, T.A. Ruden, A. Sanchez, T. Saue, S.P.A. Sauer, B. Schimmelpfennig, K.O. Sylvester-Hvid, P.R. Taylor, O. Vahtras, Dalton, an ab initio electronic structure program, Release 1.2. See http://www.kjemi.uio.no/software/dalton/dalton.html (2001).
20. J.F. Stanton, J. Gauss, J.D. Watts, W.J. Lauderdale, R.J. Bartlett, Int. J. quant. Chem.: Quant. Chem. Symp., 26, 879 (1992).
21. O. Christiansen, J. Gauss, J.F. Stanton, Chem. Phys. Lett., 292, 437 (1998).
22. D.E. Woon, T.H. Dunning, J. chem. Phys., 100, 2975 (1994).
23. A.J. Sadlej, Coll. Czech. Commun., 53, 1955 (1988).
24. H. Ågren, O. Vahtras, H. Koch, P. Jørgensen, T. Helgaker, J. chem. Phys., 98, 6417 (1993).
25. S.P. Karna, P.N. Prasad, M. Dupuis, J. chem. Phys., 94, 1171 (1991).
26. F. Bertinelli, P. Palmieri, A. Brillante, C. Taliani, Chem. Phys., 25, 333 (1977).
27. C. Daniel, M. Dupuis, Chem. Phys., 171, 201 (1990).
28. Y. Luo, H. Ågren, O. Vahtras, P. Jørgensen, Chem. Phys. Lett., 207, 190 (1993).
29. C.C. Teng, A.F. Garito, Phys. Rev. B, 28, 6766 (1983).
30. C. Hättig, O. Christiansen, H. Koch, P. Jørgensen, Chem. Phys. Lett., 269, 428 (1997).
31. J. Dudley, J. Ward, J. chem. Phys., 82, 4673 (1985).
32. M. Jaszuński, P. Jørgensen, H.J.A. Jensen, Chem. Phys. Lett., 191, 293 (1992).
33. D.M. Bishop, B. Kirtman, J. chem. Phys., 95, 2646 (1991).
34. J.F. Ward, C.K. Miller, Phys. Rev. A, 19, 826 (1979).
35. D.P. Shelton, J.E. Rice, Chem. Rev., 94, 3 (1994).
36. Y. Luo, H. Ågren, O. Vahtras, P. Jørgensen, V. Spirko, H. Hettema, J. chem. Phys., 98, 7159 (1993).
37. D.M. Bishop, B. Kirtman, H.A. Kurz, J.E. Rice, J. chem. Phys., 98, 8024 (1993).
38. F. Sim, S. Chin, M. Dupuis, J.E. Rice, J. chem. Phys., 97, 1158 (1993).
39. S.J.A. van Gisbergen, J.G. Snijders, E.J. Baerends, J. chem. Phys., 111, 6652 (1999).
40. P. Kaatz, E.A. Donley, D.P. Shelton, J. chem. Phys., 108, 849 (1998).