Generalized integral-screening for efficient calculations of nonlinear optical properties of large molecules

Journal of Chemical Physics

Volumn 108, Issue 19, 1998, Pages 7973-7979

  Ruud, Kenneth ^a,c   Jonsson, Dan ^a   Norman, Patrick ^a   Ågren, Hans ^a   Saue, Trond ^b   Jensen, Hans Jørgen Aa ^b   Dahle, Pål ^c   Helgaker, Trygve ^c  

^a LINKÖPING UNIVERSITY   (Sweden)

^b UNIVERSITY OF SOUTHERN DENMARK   (Denmark)

^c UNIVERSITY OF OSLO   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000434435     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.476237     Document Type: Article

References (33)

1. J.-M. André and J. Delhalle, Chem. Rev. 91, 843 (1991).
2. D. R. Kanis, M. A. Ratner, and T. J. Marks, Chem. Rev. 94, 195 (1994).
3. J. L. Brédas, C. Adant, P. Tackx, A. Persoons, and B. M. Pierce, Chem. Rev. 94, 243 (1994).
4. M. Häser and R. Ahlrichs, J. Comput. Chem. 10, 104 (1989).
5. J. Olsen and P. Jørgensen, in Modern Electronic Structure Theory, edited by D. R. Yarkony (World Scientific, Singapore, 1995), p. 857.
6. P. Norman, D. Jonsson, O. Vahtras, and H. Ågren, Chem. Phys. Lett. 242, 7 (1995).
7. P. Norman, D. Jonsson, H. Ågren, P. Dahle, K. Ruud, T. Helgaker, and H. Koch, Chem. Phys. Lett. 253, 1 (1996).
8. T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, J. Olsen, K. Ruud, H. Ågren, T. Andersen, K. L. Bak, V. Bakken, O. Christiansen, P. Dahle, E. K. Dalskov, T. Enevoldsen, H. Heiberg, H. Hettema, D. Jonsson, S. Kirpekar, R. Kobayashi, H. Koch, K. V. Mikkelsen, P. Norman, M. J. Packer, T. Saue, P. R. Taylor, and O. Vahtras, Dalton, an ab initio electronic structure program, Release 1.0 (1997). See http://www.kjemi.uio.no/software/ dalton/dalton.html.
9. J. Olsen and P. Jørgensen, J. Chem. Phys. 82, 3235 (1985).
10. P. Norman, D. Jonsson, O. Vahtras, and H. Ågren, Chem. Phys. 203, 23 (1996).
11. D. Jonsson, P. Norman, and H. Ågren, J. Chem. Phys. 105, 6401 (1996).
12. H. Ågren, O. Vahtras, H. Koch, P. Jørgensen, and T. Helgaker, J. Chem. Phys. 98, 6417 (1993).
13. J. Almlöf, K. Fægri, Jr., and K. Korsell, J. Comput. Chem. 3, 385 (1982).
14. D. L. Strout and G. E. Scusiera, J. Chem. Phys. 102, 8448 (1995).
15. T. Saue, K. Fægri, T. Helgaker, and O. Gropen, Mol. Phys. 91, 937 (1997).
16. P. Pulay, Chem. Phys. Lett. 73, 393 (1980).
17. P. Pulay, J. Comput. Chem. 3, 556 (1982).
18. T. P. Hamilton and P. Pulay, J. Chem. Phys. 84, 5728 (1986).
19. M. Challacombe, E. Schwegler, and J. Almlöf, J. Chem. Phys. 104, 4685 (1996).
20. E. Schwegler and M. Challacombe, J. Chem. Phys. 105, 2726 (1996).
21. B. Champagne, D. H. Mosley, and J.-M. André, Int. J. Quantum Chem. Symp. 27, 667 (1993).
22. Y. Luo, P. Norman, D. Jonsson, and H. Ågren, Mol. Phys. 89, 1409 (1996).
23. V. Bakken and T. Helgaker (to be published).
24. P. Dahle, Masters thesis, University of Oslo, 1996.
25. S. P. Karna, G. B. Talapatra, W. M. K. P. Wijekoon, and P. N. Prasad, Phys. Rev. A 45, 2763 (1992).
26. Y. Luo, H. Ågren, H. Koch, P. Jørgensen, and T. Helgaker, Phys. Rev. B 51, 14949 (1995).
27. D. Jonsson, P. Norman, K. Ruud, H. Ågren, and T. Helgaker, J. Chem. Phys. (to be published).
28. D. B. Chesnut and K. D. Moore, J. Comput. Chem. 10, 648 (1989).
29. D. B. Chesnut and E. F. C. Byrd, Chem. Phys. 213, 153 (1996).
30. C. Ochsenfeld and M. Head-Gordon, Chem. Phys. Lett. 270, 399 (1997).
31. D. Lu, B. Marten, M. Rignalda, R. A. Friesner, and W. A. Goddard, III, Chem. Phys. Lett. 257, 224 (1996).
32. P. Norman, Y. Luo, D. Jonsson, and H. Ågren, J. Chem. Phys. 106, 8788 (1997).
33. Y. Luo, K. Ruud, P. Norman, D. Jonsson, and H. Ågren, J. Phys. Chem. B 102, 1710 (1998).