Communication: Bond length alternation of conjugated oligomers: Another step on the fifth rung of Perdew's ladder of functional

Journal of Chemical Physics

Volumn 133, Issue 15, 2010, Pages

  Chabbal, Sylvain ^a   Jacquemin, Denis ^b   Adamo, Carlo ^c   Stoll, Hermann ^d   Leininger, Thierry ^a  

^a European Theoretical Spectroscopy Facility   (France)

^b UNIVERSITY OF NAMUR   (Belgium)

^c PSL RESEARCH UNIVERSITY   (France)

^d UNIVERSITY OF STUTTGART   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BOND LENGTH ALTERNATION; CCSD; CONJUGATED OLIGOMER; DENSITY FUNCTIONALS; DENSITY-FUNCTIONAL CALCULATIONS; ENERGY GRADIENTS; FUNCTIONALS;

ACETYLENE; OLIGOMERS;

BOND LENGTH;

EID: 78049288641     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3496371     Document Type: Article

References (31)

1. J. P. Perdew and K. Schmidt, Density Functional Theory and Its Application to Materials (American Institute of Physics, Melville, New York, 2001), pp. 1-20.
2. J. P. Perdew, A. Ruzsinszky, L. A. Constantin, J. Sun, and G. I. Csonka, J. Chem. Theory Comput. JCTCCE 1549-9618 5, 902 (2009). 10.1021/ct800531s
3. A. Savin, Recent Developments and Applications of Modern Density Functional Theory (Elsevier, Amsterdam, 1996), Chap., pp. 327-357. 10.1016/S1380-7323(96)80091-4
4. T. Leininger, H. Stoll, H. J. Werner, and A. Savin, Chem. Phys. Lett. CHPLBC 0009-2614 275, 151 (1997). 10.1016/S0009-2614(97)00758-6
5. H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao, J. Chem. Phys. JCPSA6 0021-9606 115, 3540 (2001). 10.1063/1.1383587 (Pubitemid 32795665)
6. T. Tawada, T. Tsuneda, S. Yanagisawa, T. Yanai, and K. Hirao, J. Chem. Phys. JCPSA6 0021-9606 120, 8425 (2004). 10.1063/1.1688752
7. M. Kamiya, H. Sekino, T. Tsuneda, and K. Hirao, J. Chem. Phys. JCPSA6 0021-9606 122, 234111 (2005). 10.1063/1.1935514 (Pubitemid 41100398)
8. M. Chiba, T. Tsuneda, and K. Hirao, J. Chem. Phys. JCPSA6 0021-9606 124, 144106 (2006). 10.1063/1.2186995
9. O. A. Vydrov and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 125, 234109 (2006). 10.1063/1.2409292 (Pubitemid 46013638)
10. T. Yanai, D. P. Tew, and N. C. Handy, Chem. Phys. Lett. CHPLBC 0009-2614 393, 51 (2004). 10.1016/j.cplett.2004.06.011
11. E. Rudberg, P. Salek, T. Helgaker, and H. Agren, J. Chem. Phys. JCPSA6 0021-9606 123, 184108 (2005). 10.1063/1.2104367 (Pubitemid 41580103)
12. D. Jacquemin, E. A. Perp̀te, I. Ciofini, and C. Adamo, Chem. Phys. Lett. CHPLBC 0009-2614 405, 376 (2005). 10.1016/j.cplett.2005.02.037 (Pubitemid 40439219)
13. D. Jacquemin, A. Femenias, H. Chermette, J. M. Andŕ, and E. A. Perp̀te, J. Phys. Chem. A JPCAFH 1089-5639 109, 5734 (2005). 10.1021/jp0509111 (Pubitemid 41027893)
14. D. Jacquemin, A. Femenias, H. Chermette, I. Ciofini, C. Adamo, J. M. Andŕ, and E. A. Perp̀te, J. Phys. Chem. A JPCAFH 1089-5639 110, 5952 (2006). 10.1021/jp060541w (Pubitemid 43798642)
15. D. Jacquemin, E. A. Perp̀te, H. Chermette, I. Ciofini, and C. Adamo, Chem. Phys. CMPHC2 0301-0104 332, 79 (2007). 10.1016/j.chemphys.2006.11. 026
16. D. Jacquemin, E. A. Perp̀te, G. Scalmani, M. J. Frisch, R. Kobayashi, and C. Adamo, J. Chem. Phys. JCPSA6 0021-9606 126, 144105 (2007). 10.1063/1.2715573 (Pubitemid 46609986)
17. J. Toulouse, F. Colonna, and A. Savin, J. Chem. Phys. JCPSA6 0021-9606 122, 014110 (2005). 10.1063/1.1824896 (Pubitemid 41047753)
18. P. Gori-Giorgi and A. Savin, Phys. Rev. A PLRAAN 1050-2947 73, 032506 (2006). 10.1103/PhysRevA.73.032506
19. E. Goll, H. -J. Werner, and H. Stoll, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 7, 3917 (2005). 10.1039/b509242f (Pubitemid 41771859)
20. E. Goll, H. -J. Werner, H. Stoll, T. Leininger, P. Gori-Giorgi, and A. Savin, Chem. Phys. CMPHC2 0301-0104 329, 276 (2006). 10.1016/j.chemphys.2006.05. 020
21. E. Goll, T. Leininger, F. R. Manby, A. Mitrushchenkov, H. -J. Werner, and H. Stoll, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10, 3353 (2008). 10.1039/b804672g
22. MOLPRO, a package of ab initio programs designed by H. -J. Werner and P. J. Knowles, version 2009.2, R. Lindh, F. R. Manby, M. Schütz
23. S. Chabbal, H. Stoll, H. -J. Werner, and T. Leininger, " Analytic gradients for the combined sr-DFT/lr-MP2 method: Application to weakly bound systems.," Mol. Phys. (to be published).
24. S. Grimme, J. Chem. Phys. JCPSA6 0021-9606 124, 034108 (2006). 10.1063/1.2148954 (Pubitemid 43133751)
25. J. C. Sancho-García and A. J. Ṕrez-Jiḿnez, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 9, 5874 (2007). 10.1039/b710330a
26. C. S. Yannoni and T. C. Clarke, Phys. Rev. Lett. PRLTAO 0031-9007 51, 1191 (1983). 10.1103/PhysRevLett.51.1191
27. See supplementary material at http://dx.doi.org/10.1063/1.3496371 E-JCPSA6-133-008038 for data concerning the PA and PMI calculations.
28. W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys. JCPSA6 0021-9606 56, 2257 (1972). 10.1063/1.1677527
29. E. Fromager, J. Toulouse, and H. J. A. Jensen, J. Chem. Phys. JCPSA6 0021-9606 126, 074111 (2007). 10.1063/1.2566459
30. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 09, Revision A. 02, Gaussian, Inc., Wallingford, CT, 2009.
31. T. M. Henderson, B. G. Janesko, G. E. Scuseria, and A. Savin, Int. J. Quantum Chem. IJQCB2 0020-7608 109, 2023 (2009). 10.1002/qua.22049