Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules

Journal of Chemical Physics

Volumn 120, Issue 14, 2004, Pages 6346-6355

  Torrent Sucarrat, Miquel ^a   Solà, Miquel ^a   Duran, Miquel ^a   Luis, Josep M ^a   Kirtman, Bernard ^b  

^a UNIVERSITY OF GIRONA   (Spain)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRICAL PROPERTIES; ELECTRON CORRELATION EFFECTS; ORGANIC MOLECULES; VIBRATIONAL ANHARMONICITY;

ELECTRONS; MOLECULAR VIBRATIONS; MOLECULES; NATURAL FREQUENCIES; OLIGOMERS; OPTICAL CORRELATION; PERTURBATION TECHNIQUES; POLARIZATION; POTENTIAL ENERGY;

OPTICAL PROPERTIES;

1 FORMYL 6 HYDROXYHEXA 1,3,5 TRIENE; 1,1 DIAMINO 6,6 DINITROHEXA 1,3,5 TRIENE; 1,1-DIAMINO-6,6-DINITROHEXA-1,3,5-TRIENE; 1,3,5-HEXATRIENE; 1-FORMYL-6-HYDROXYHEXA-1,3,5- TRIENE; HEXATRIENE; ORGANIC COMPOUND; POLYENE;

ARTICLE; CHEMISTRY; ELECTRON; NONLINEAR SYSTEM; OPTICS; SPECTROSCOPY; VIBRATION;

ELECTRONS; NONLINEAR DYNAMICS; OPTICS; ORGANIC CHEMICALS; POLYENES; SPECTRUM ANALYSIS; VIBRATION;

EID: 2342567872     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1667465     Document Type: Article

References (48)

1. P. N. Butcher and D. Cotter, The Elements of Nonlinear Optics, edited by P. L. Night and W. J. Firth (Cambridge University Press, Cambridge, England, 1990).
2. B. Champagne and B. Kirtman, in Handbook of Advanced Electronic and Photonic Materials, edited by H. S. Nalwa (Academic, San Diego, 2001), Vol. 9, Chap. 2, p. 63.
3. D. M. Bishop, B. Kirtman, and B. Champagne, J. Chem. Phys. 107, 5780 (1997).
4. D. M. Bishop and P. Norman, in Handbook of Advanced Electronic and Photonic Materials (Ref. 2), Vol. 9, Chap. 2, p. 1.
5. B. Kirtman, B. Champagne, and J. M. Luis, J. Comput. Chem. 21, 1572 (2000).
6. D. Jacquemin, J. M. André, and B. Champagne, J. Chem. Phys. 118, 3956 (2003).
7. M. C. Magnoni, P. Mondini, M. Del Zoppo, C. Castiglioni, and G. Zerbi, J. Chem. Soc., Perkin Trans. 2 8, 1765 (1999).
8. P. Macak, Y. Luo, P. Norman, and H. Agren, J. Chem. Phys. 113, 7055 (2000).
9. H. Reis, M. G. Papadopoulos, and A. Avramopoulos, J. Phys. Chem. A 107, 3907 (2003).
10. K. Jug, S. Chiodo, P. Calaminici, A. Avramopoulos, and M. G. Papadopoulos, J. Phys. Chem. A 107, 4172 (2003).
11. D. M. Bishop and B. Kirtman, J. Chem. Phys. 95, 2646 (1991).
12. D. M. Bishop and B. Kirtman, J. Chem. Phys. 97, 5255 (1992).
13. D. M. Bishop, J. M. Luis, and B. Kirtman, J. Chem. Phys. 108, 10013 (1998).
14. B. Kirtman, J. M. Luis, and D. M. Bishop, J. Chem. Phys. 108, 10008 (1998).
15. J. M. Luis, J. Martí, M. Duran, J. L. Andrés, and B. Kirtman, J. Chem. Phys. 108, 4123 (1998).
16. J. M. Luis, M. Duran, and J. L. Andrés, J. Chem. Phys. 107, 1501 (1997).
17. D. M. Bishop, M. Hasan, and B. Kirtman, J. Chem. Phys. 103, 4157 (1995).
18. See, for example, M. Veithen, X. Gonze, and P. Ghosez (unpublished).
19. B. Kirtman, B. Champagne, and J. M. André, J. Chem. Phys. 104, 4125 (1996).
20. K. M. Rabe, in Mater. Res. Soc. Symp. Proc. No. 718 (Materials Research Society, Pittsburgh, 2002), p. 323.
21. R. Nunes and X. Gonze, Phys. Rev. B 63, 155 107 (2001).
22. P. Umari and A. Pasquarello, Phys. Rev. Lett. 89, 157602 (2002).
23. I. Souza, J. Iniquez, and D. Vanderbilt, Phys. Rev. Lett. 89, 117602 (2002).
24. B. Champagne, E. A. Perpète, S. J. A. van Gisbergen, E. J. Baerends, J. G. Snijders, C. Soubra-Ghaoui, K. A. Robins, and B. Kirtman, J. Chem. Phys. 109, 10489 (1998).
25. B. Champagne, E. A. Perpète, D. Jacquemin, S. J. A. van Gisbergen, E. J. Baerends, C. Soubra-Ghaoui, K. A. Robins, and B. Kirtman, J. Phys. Chem. A 104, 4755 (2000).
26. M. van Faassen, P. L. de Boeij, R. van Leeuwen, J. A. Berger, and J. G. Snijders, J. Chem. Phys. 118, 1044 (2003); Phys. Rev. Lett. 88, 186 401 (2002).
27. M. van Faassen, P. L. de Boeij, R. van Leeuwen, J. A. Berger, and J. G. Snijders, J. Chem. Phys. 118, 1044 (2003); Phys. Rev. Lett. 88, 186 401 (2002).
28. P. Mori-Sánchez, Q. Wu, and W. Yang, J. Chem. Phys. 119, 11 001 (2003).
29. D. Jacquemin, B. Champagne, E. A. Perpète, J. M. Luis, and B. Kirtman, J. Phys. Chem. A 105, 9748 (2001).
30. M. Torrent-Sucarrat, M. Solà, M. Duran, J. M. Luis, and B. Kirtman, J. Chem. Phys. 116, 5363 (2002).
31. M. Torrent-Sucarrat, M. Solà, M. Duran, J. M. Luis, and B. Kirtman, J. Chem. Phys. 118, 711 (2003).
32. J. M. Luis, M. Duran, and B. Kirtman, J. Chem. Phys. 115, 4473 (2001).
33. O. Quinet and B. Champagne, J. Chem. Phys. 109, 10 594 (1998).
34. D. M. Bishop and E. K. Dalskov, J. Chem. Phys. 104, 1004 (1996).
35. U. Eckart and A. J. Sadlej, Mol. Phys. 99, 735 (2001).
36. D. M. Bishop, J. Pipin, and B. Kirtman, J. Chem. Phys. 102, 6778 (1995).
37. J. M. Luis, M. Duran, B. Champagne, and B. Kirtman, J. Chem. Phys. 113, 5203 (2000).
38. J. M. Luis, B. Champagne, and B. Kirtman, Int. J. Quantum Chem. 80, 471 (2000).
39. J. M. Luis, M. Duran, J. L. Andrés, B. Champagne, and B. Kirtman, J. Chem. Phys. 111, 875 (1999).
40. P. J. Davis and P. Rabinowitz, Numerical Integration (Blaisdell, London, 1967), p. 166.
41. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 98, Revision A.11, Gaussian, Inc., Pittsburgh, PA, 2001.
42. W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys. 56, 2257 (1972).
43. T. Clark, J. Chandrasekhar, G. W. Spitznagel, and P. v. R. Schleyer, J. Comput. Chem. 4, 294 (1983).
44. P. C. Hariharan and J. A. Pople, Theor. Chim. Acta 28, 213 (1973).
45. P. M. W. Gill, B. G. Johnson, J. A. Pople, and M. J. Frisch, Chem. Phys. Lett. 197, 499 (1992).
46. R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980).
47. M. J. Frisch, J. A. Pople, and J. S. Binkley, J. Chem. Phys. 80, 3265 (1984).
48. D. M. Bishop, B. Champagne, and B. Kirtman, J. Chem. Phys. 109, 9987 (1998).