Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains

Journal of Chemical Physics

Volumn 109, Issue 23, 1998, Pages 10489-10498

  Champagne, Benoit ^a   Perpète, Eric A ^a   Van Gisbergen, Stan J A ^b   Baerends, Evert Jan ^b   Snijders, Jaap G ^c   Soubra Ghaoui, Chirine ^d   Robins, Kathleen A ^d   Kirtman, Bernard ^e  

^a UNIVERSITY OF NAMUR   (Belgium)

^b VU UNIVERSITY AMSTERDAM   (Netherlands)

^c UNIVERSITY OF GRONINGEN   (Netherlands)

^d UNIVERSITY OF NEVADA   (United States)

^e UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0038527530     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.477731     Document Type: Article

References (102)

1. R. G. Parr and W. Wang, Density Functional Theory of Atoms and Molecules (Oxford University Press, Oxford, 1989).
2. E. J. Baerends and O. V. Gritsenko, J. Phys. Chem. 101, 5383 (1997).
3. L. Fan and T. Ziegler, J. Chem. Phys. 95, 7401 (1991);
4. B. G. Johnson, P. M. W. Gill, and J. A. Pople, 98, 5612 (1993);
5. M. Springborg, Int. Rev. Phys. Chem. 12, 241 (1993);
6. E. I. Proynov, S. Sirois, and D. R. Salahub, Int. J. Quantum Chem. 64, 427 (1997);
7. T. Van Voorhis and G. E. Scuseria, J. Chem. Phys. 109, 400 (1998).
8. L. Fan, L. Versluis, T. Ziegler, E. J. Baerends, and W. Ravenek, Int. J. Quantum Chem. S22, 173 (1988);
9. A. D. Becke, in The Challenge of the d and f electrons, edited by D. R. Salahub and M. C. Zerner, ACS Symposium Series 394 (ACS, Washington, D.C., 1989), p. 165;
10. A. Berces and T. Ziegler, J. Chem. Phys. 98, 4793 (1993);
11. J. Phys. Chem. 99, 11417 (1995);
12. A. P. Scott and L. Radom, J. Phys. Chem. 100, 16502 (1996);
13. C. H. Choi and M. Kertesz, 100, 16530 (1996).
14. T. Ziegler, Chem. Rev. 91, 651 (1991).
15. C. H. Choi, M. Kertesz, and A. Karpfen, J. Chem. Phys. 107, 6712 (1997).
16. S. Hirata, H. Yoshida, H. Torii, and M. Tasumi, J. Chem. Phys. 103, 8955 (1995).
17. A. Karpfen, C. H. Choi, and M. Kertesz, J. Phys. Chem. 101, 7426 (1997).
18. A. Zangwill, J. Chem. Phys. 78, 5926 (1983).
19. G. Senatore and K. R. Subbaswamy, Phys. Rev. A 34, 3619 (1986).
20. G. Senatore and K. R. Subbaswamy, Phys. Rev. A 35, 2440 (1987).
21. I. Moullet and J. L. Martins, J. Chem. Phys. 92, 527 (1990).
22. P. G. Jasien and G. Fitzgerald, J. Chem. Phys. 93, 2554 (1990).
23. N. Matsuzawa and D. A. Dixon, J. Phys. Chem. 96, 6872 (1992).
24. J. Guan, P. Duffy, J. T. Carter, D. P. Chong, K. C. Casida, M. E. Casida, and M. Wrinn, J. Chem. Phys. 98, 4753 (1993).
25. S. M. Colwell, C. W. Murray, N. C. Handy, and R. D. Amos, Chem. Phys. Lett. 210, 261 (1993).
26. A. M. Lee and S. M. Colwell, J. Chem. Phys. 101, 9704 (1994).
27. N. Matsuzawa and D. A. Dixon, J. Phys. Chem. 98, 2545 (1994).
28. D. A. Dixon and M. Matsuzawa, J. Phys. Chem. 98, 3967 (1994).
29. N. Matsuzawa and D. A. Dixon, J. Phys. Chem. 98, 11677 (1994).
30. S. A. C. McDowell, R. D. Amos, and N. C. Handy, Chem. Phys. Lett. 235, 4 (1995).
31. S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends, J. Chem. Phys. 103, 9347 (1995).
32. D. A. Dixon, B. E. Chase, G. Fitzgerald, and N. Matsuzawa, J. Phys. Chem. 99, 4486 (1995).
33. N. Matsuzawa and D. A. Dixon, Synth. Met. 71, 1667 (1995).
34. S. M. Colwell, N. C. Handy, and A. M. Lee, Phys. Rev. A 53, 1316 (1996).
35. C. Jamorski, M. E. Casida, and D. R. Salahub, J. Chem. Phys. 104, 5134 (1996).
36. S. J. A. van Gisbergen, V. P. Osinga, O. V. Gritsenko, R. van Leeuwen, J. G. Snijders, and E. J. Baerends, J. Chem. Phys. 105, 3142 (1996).
37. B. I. Dunlap and S. P. Karna, in Theoretical and Computational Modeling of NLO and Electronic Materials, edited by S. P. Karna and A. T. Yeates, ACS Symposium Series 628 (ACS, Washington, D.C., 1996), p. 164.
38. R. M. Dickson and A. D. Becke, J. Phys. Chem. 100, 16105 (1996).
39. P. Fuentealba and Y. Simón-Manson, J. Phys. Chem. 101, 4231 (1997).
40. A. G. Ioannou, S. M. Colwell, and R. D. Amos, Chem. Phys. Lett. 278, 278 (1997).
41. S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends, Phys. Rev. Lett. 78, 3097 (1997).
42. S. J. A. van Gisbergen, F. Kootstra, P. R. T. Schipper, O. V. Gritsenko, J. G. Snijders, and E. J. Baerends, Phys. Rev. A 57, 2556 (1998).
43. S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends, J. Chem. Phys. (to be published, next issue).
44. G. J. B. Hurst, M. Dupuis, and E. Clementi, J. Chem. Phys. 89, 385 (1988).
45. B. Kirtman, J. L. Toto, K. A. Robins, and M. Hasan, J. Chem. Phys. 102, 5350 (1995).
46. S. P. Karna, G. B. Talapatra, W. M. K. P. Wijekoon, and P. N. Prasad, Phys. Rev. A 45, 2763 (1992).
47. Y. Luo, H. Ågren, H. Koch, P. Jørgensen, and T. Helgaker, Phys. Rev. B 51, 14949 (1995).
48. M. Hasan, S. J. Kim, J. L. Toto, and B. Kirtman, J. Chem. Phys. 105, 186 (1996).
49. J. L. Toto, T. T. Toto, C. P. de Melo, M. Hasan, and B. Kirtman, Chem. Phys. Lett. 244, 59 (1995).
50. B. Champagne, D. H. Mosley, M. Vračko, and J. M. André, Phys. Rev. A 52, 178 (1995).
51. B. Champagne, D. H. Mosley, M. Vračko, and J. M. André, Phys. Rev. A 52, 1039 (1995).
52. D. H. Mosley, B. Champagne, and J. M. André, Int. J. Quantum Chem. 29, 117 (1995).
53. E. A. Perpète, B. Champagne, and B. Kirtman, J. Chem. Phys. 107, 2463 (1997);
54. E. A. Perpète, J. M. André, and B. Champagne, 109, 4624 (1998);
55. D. M. Bishop, B. Champagne and B. Kirtman (unpublished).
56. For a recent review covering material through part of 1997 see B. Kirtman and B. Champagne, Int. Rev. Phys. Chem. 16, 389 (1997).
57. For example, see P. W. Langhoff, M. Karplus, and R. P. Hurst, J. Chem. Phys. 44, 505 (1966);
58. T. C. Caves and M. Karplus, 50, 3649 (1969);
59. C. E. Dykstra and P. G. Jasien, Chem. Phys. Lett. 109, 388 (1984);
60. H. Sekino and R. J. Bartlett, J. Chem. Phys. 85, 976 (1986);
61. S. P. Karna and M. Dupuis, J. Comput. Chem. 12, 487 (1991).
62. See for instance, R. Fournier, J. Andzelm, and D. R. Salahub, J. Chem. Phys. 90, 6371 (1989);
63. A. Komornicki and G. Fitzgerald, 98, 1398 (1993).
64. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jansen, S. Koseki, M. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. 14, 1347 (1993).
65. P. J. Davis and P. Rabinowitz, Numerical Integration (Blaisdell, London, 1967), p. 166.
66. B. Champagne and D. H. Mosley, J. Chem. Phys. 105, 3592 (1996).
67. GAUSSIAN 94, Revision B.1, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople (Gaussian, Inc., Pittsburgh, PA, 1995).
68. J. C. Slater, Phys. Rev. 81, 385 (1951).
69. S. J. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
70. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
71. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
72. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
73. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
74. O. V. Gritsenko, P. R. T. Schipper, and E. J. Baerends, J. Chem. Phys. 107, 5007 (1997).
75. P. R. T. Schipper, O. V. Gritsenko, and E. J. Baerends, Phys. Rev. A 57, 1729 (1998).
76. P. W. Gill, B. G. Johnson, J. A. Pople, and M. J. Frisch, Int. J. Quantum Chem. S26, 319 (1992).
77. E. Clementi and S. J. Chakravorty, J. Chem. Phys. 93, 2591 (1990).
78. G. Scuseria, J. Chem. Phys. 97, 7528 (1992).
79. N. Oliphant and R. J. Bartlett, J. Chem. Phys. 100, 6550 (1994).
80. H. Sekino and R. J. Bartlett, private communication.
81. E. J. Baerends, D. E. Ellis, and P. Ros, Chem. Phys. 2, 41 (1973);
82. G. te Velde and E. J. Baerends, J. Comput. Chem. 99, 84 (1992);
83. C. F. Guerra, O. Visser, J. G. Snijders, G. te Velde, and E. J. Baerends, in Methods and Techniques in Computational Chemistry, edited by E. Clementi and G. Corongiu (STEF, Cagliari, 1995), p. 305.
84. E. K. U. Gross, J. F. Dobson, and M. Petersilka, in Density Functional Theory, edited by R. F. Nalewajski, Topics in Current Chemistry (Springer, Heidelberg, 1996).
85. R. van Leeuwen and E. J. Baerends, Phys. Rev. A 49, 2421 (1994).
86. W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys. 56, 2257 (1972).
87. Basis and fit sets are available on-line at http://www.scm.com/Doc/atomicdata.
88. S. J. A. van Gisbergen, unpublished results.
89. B. Champagne, unpublished results.
90. R. W. Godby, M. Schlüter, and L. J. Sham, Phys. Rev. B 37, 10159 (1988).
91. Z. H. Levine and D. C. Allan, Phys. Rev. Lett. 63, 1719 (1989).
92. J. M. André, in Large Finite Systems, edited by J. Jortner et al. (D. Reidel, Dordrecht, 1987) p. 277.
93. B. Kirtman, Int. J. Quantum Chem. 43, 147 (1992).
94. X. Gonze, P. Ghosez, and R. W. Godby, Phys. Rev. Lett. 74, 4035 (1995).
95. R. W. Godby and L. J. Sham, Phys. Rev. B 49, 1849 (1994).
96. W. G. Aulbur, L. Jönsson, and J. W. Wilkins, Phys. Rev. B 54, 8540 (1996).
97. J. Chen, Z. H. Levine, and J. W. Wilkens, Phys. Rev. B 50, 11514 (1994).
98. J. B. Krieger, Y. Li, and G. J. Iafrate, Phys. Rev. A 46, 5453 (1992);
99. Y. Li, J. B. Krieger, and G. J. Iafrate, 47, 165 (1993).
100. Y. Li, J. B. Krieger, M. R. Norman, and G. J. Iafrate, Phys. Rev. B 44, 10437 (1991).
101. M. R. Norman and D. M. Koelling, Phys. Rev. B 30, 5530 (1984).
102. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).