Calculation of electric dipole (hyper)polarizabilities by long-range-correction scheme in density functional theory: A systematic assessment for polydiacetylene and polybutatriene oligomers

Journal of Chemical Physics

Volumn 128, Issue 11, 2008, Pages

  Kirtman, Bernard ^a   Bonness, Sean ^a   Ramirez Solis, Alejandro ^a   Champagne, Benoit ^b   Matsumoto, Hironori ^c   Sekino, Hideo ^c  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b UNIVERSITY OF NAMUR   (Belgium)

^c TOYOHASHI UNIVERSITY OF TECHNOLOGY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CONJUGATED POLYMERS; DENSITY FUNCTIONAL THEORY; ELECTRIC FIELD EFFECTS; OLEFINS;

CONVENTIONAL FUNCTIONALS; HARTREE-FOCK VALUES; POLYDIACETYLENE;

OLIGOMERS;

EID: 41049095335     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2885051     Document Type: Article

References (18)

1. B. Champagne, E. A. Perpete, S. J. A. van Gisbergen, E. J. Baerends, C. Soubra-Ghaoui, K. A. Robins, and B. Kirtman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.477731 109, 10489 (1998); B. Champagne, E. A. Perpete, S. J. A. van Gisbergen, E. J. Baerends, C. Soubra-Ghaoui, K. A. Robins, and B. Kirtman, J. Chem. Phys. JCPSA6 0021-9606 110, 11664(E) (1999).
2. B. Champagne, E. A. Perpete, D. Jacquemin, S. J. A. van Gisbergen, E. J. Baerends, and C. Soubra-Ghaoui, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp993839d 104, 4755 (2000).
3. S. J. A. van Gisbergen, P. R. T. Schipper, O. V. Gritsenko, E. J. Baerends, J. G. Snijders, B. Champagne, and B. Kirtman, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.83.694 83, 694 (1999).
4. S. Kummel, L. Kronik, and J. P. Perdew, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.93.213002 93, 213002 (2004).
5. F. A. Bulat, A. Toro-Labb́, B. Champagne, B. Kirtman, and W. Yang, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1926275 123, 014319 (2005).
6. P. Mori-Sánchez, Q. Wu, and W. Yang, J. Chem. Phys. JCPSA6 0021-9606 119, 11031 (2003).
7. T. Leininger, H. Stoll, H.-J. Werner, and A. Savin, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(97)00758-6 275, 151 (1997).
8. H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1383587 115, 3540 (2001).
9. Y. Tawada, T. Tsuneda, S. Yanagisawa, T. Yanai, and K. Hirao, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1688752 120, 8425 (2004).
10. M. Kamiya, H. Sekino, Y. Tsuneda, and K. Hirao, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1935514 122, 234111 (2005).
11. D. Jacquemin, E. A. Perpete, M. Medved, G. Scalmani, M. J. Frisch, R. Kobayashi, and C. Adamo, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2741246 126, 191108 (2007).
12. H. Sekino, Y. Maeda, M. Kamiya, and K. Hirao, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2428291 126, 014107 (2007).
13. B. Champagne, F. A. Bulat, W. Yang, S. Bonness, and B. Kirtman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2388262 125, 194114 (2006).
14. I. Iikura, H. Inoue, M. Kamiya, Y. Kawashima, T. Nakajima, Y. Nakao, K. Nakayama, H. Sekino, K. Sorakubo, T. Tawada, T. Tsuneda, K. Yagi, S. Yanagisawa, and T. Yanai, INTEGRA, 2004.
15. T. Yanai, H. Kamiya, Y. Kawashima, T. Nakajima, H. Nakano, H. Sekino, T. Tsuneda, S. Yanagisawa, and K. Hirao, UTCHEM 2004 Β, 2004.
16. P. J. Davis and P. Rabinowitz, Numerical Integration (Blaisdell, London, 1967), p. 166.
17. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Revision C.02, Gaussian, Inc., Wallingford, CT, 2004.
18. H.-J. Werner, R. J. Knowles, R. Lindh, MOLPRO, Version 2006. 1, a package of ab initio programs, see http://www.molpro.net.