Effect of self-interaction error in the evaluation of the bond length alternation in trans-polyacetylene using density-functional theory

Journal of Chemical Physics

Volumn 123, Issue 12, 2005, Pages

  Ciofini, I ^a   Adamo, C ^a   Chermette, H ^b  

^a CNRS   (France)

^b Laboratoire de Chimie Organique   (France)

Author keywords

[No Author keywords available]

Indexed keywords

BOND LENGTH; EXCHANGE-CORRELATION ENERGY; LOCAL DENSITY-APPROXIMATION (LDA);

BENCHMARKING; FUNCTIONS; OLIGOMERS; PROBABILITY DENSITY FUNCTION;

POLYACETYLENES;

EID: 26044465049     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2047447     Document Type: Article

References (31)

1. D. Baeriswyl, K. Campbell, and S. Mazumdar, in Conjugated Conductive Polymers, edited by, H. G. Kiess, (Springer, Berlin, 1992).
2. C. H. Choi, M. Kertesz, and A. Karpfen, J. Chem. Phys. 107, 6712 (1997).
3. D. Jacquemin, E. A. Perp̀te, I. Ciofini, and C. Adamo, Chem. Phys. Lett. 405, 376 (2005).
4. R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
5. E. J. Baerends and O. V. Gritsenko, J. Phys. Chem. A 101, 5383 (1997).
6. J. P. Perdew, S. Kurth, A. Zupan, and P. Blaha, Phys. Rev. Lett. 82, 2544 (1999).
7. E. Proynov, H. Chermette, and D. R. Salahub, J. Chem. Phys. 113, 10013 (2000).
8. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
9. B. G. Johnson, C. A. Gonzales, P. M. W. Gill, and J. A. Pople, Chem. Phys. Lett. 221, 100 (1994).
10. A. Svane, Phys. Rev. Lett. 72, 1248 (1994).
11. J. D. Talman and W. F. Shadwick, Phys. Rev. A 14, 36 (1976).
12. R. T. Sharp and G. K. Horton, Phys. Rev. 90, 317 (1953).
13. J. B. Krieger, Y. Li, and G. J. Iafrate, Phys. Rev. A 45, 101 (1992).
14. J. Garza, J. A. Nichols, and D. A. Dixon, J. Chem. Phys. 112, 7880 (2000).
15. S. Patchkovskii, J. Autschbach, and T. Ziegler, J. Chem. Phys. 115, 26 (2001).
16. C. A. Ullrich, P. G. Reinhard, and E. Suraud, Phys. Rev. A 62, 053202 (2000).
17. C. Legrand, E. Suraud, and P. G. Reinhard, J. Phys. B 35, 1115 (2002).
18. I. Ciofini, H. Chermette, and C. Adamo, Chem. Phys. Lett. 380, 12 (2003).
19. I. Ciofini, C. Adamo, and H. Chermette, Chem. Phys. 309, 67 (2005).
20. J. C. Slater, Phys. Rev. 81, 385 (1951).
21. M. F. Politis, P. A. Hervieux, J. Hanssen, M. E. Madjet, and F. Martin, Phys. Rev. A 58, 367 (1998).
22. E. Fermi and E. Amaldi, Reale Accademia d'Italia, Roma, Fisica 6, 117 (1934).
23. G. te Velde, F. M. Bickelhaupt, S. J. A. van Ginsbergen, C. Fonseca Guerra, E. J. Baerends, J. G. Snijders, and T. Ziegler, J. Comput. Chem. 0192-8651 10.1002/jcc.1056 22, 931 (2001); C. Fonseca Guerra, J. G. Snijders, G. te Velde, and E. J. Baerends, Theor. Chem. Acc. 99, 391 (1998); ADF2004.01, Scientific Computing and Modeling (SCM), Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands.
24. G. te Velde, F. M. Bickelhaupt, S. J. A. van Ginsbergen, C. Fonseca Guerra, E. J. Baerends, J. G. Snijders, and T. Ziegler, J. Comput. Chem. 0192-8651 10.1002/jcc.1056 22, 931 (2001); C. Fonseca Guerra, J. G. Snijders, G. te Velde, and E. J. Baerends, Theor. Chem. Acc. 99, 391 (1998); ADF2004.01, Scientific Computing and Modeling (SCM), Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands.
25. G. te Velde, F. M. Bickelhaupt, S. J. A. van Ginsbergen, C. Fonseca Guerra, E. J. Baerends, J. G. Snijders, and T. Ziegler, J. Comput. Chem. 0192-8651 10.1002/jcc.1056 22, 931 (2001); C. Fonseca Guerra, J. G. Snijders, G. te Velde, and E. J. Baerends, Theor. Chem. Acc. 99, 391 (1998); ADF2004.01, Scientific Computing and Modeling (SCM), Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands.
26. S. Patchkovskii and T. Ziegler, J. Phys. Chem. A 106, 1088 (2002).
27. S. Patchkovskii and T. Ziegler, J. Chem. Phys. 116, 7806 (2002).
28. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN03, Revision B.04, Gaussian, Inc., Wallingford, Connecticut, 2004.
29. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
30. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
31. S. Suhai, Phys. Rev. B 51, 16553 (1995).