An improved long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP)

Journal of Chemical Physics

Volumn 127, Issue 15, 2007, Pages

  Song, Jong Won ^a   Tokura, Seiken ^a   Sato, Takeshi ^a   Watson, Mark A ^b   Hirao, Kimihiko ^a  

^a UNIVERSITY OF TOKYO   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; CORRELATION METHODS; DATABASE SYSTEMS; DENSITY FUNCTIONAL THEORY; EXCITATION ENERGY; PARAMETER ESTIMATION;

COULOMB ATTENUATION; LONG-RANGE CORRECTION (LC) SCHEME; SHORT-RANGE GAUSSIAN ATTENUATION;

GAUSSIAN DISTRIBUTION;

EID: 39349084143     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2790017     Document Type: Article

References (29)

1. H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1383587 115, 3540 (2001).
2. Y. Tawada, T. Tsuneda, S. Yanagisawa, T. Yanai, and K. Hirao, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1688752 120, 8425 (2004).
3. T. Yanai, D. P. Tew, and N. C. Handy, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2004.06.011 393, 51 (2004).
4. M. J. G. Peach, A. J. Cohen, and D. J. Tozer, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b608553a 8, 4543 (2006).
5. O. A. Vydrov, J. Heyd, A. V. Krukau, and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2244560 125, 074106 (2006).
6. A. J. Cohen, P. Mori-Sánchez, and W. Yang, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2741248 126, 191109 (2007).
7. E. Livshits and R. Baer, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b617919c 9, 2932 (2007).
8. 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).
9. M. Kamiya, H. Sekino, T. Tsuneda, and K. Hirao, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1935514 122, 234111 (2005).
10. T. Sato, T. Tsuneda, and K. Hirao, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2747243 126, 234114 (2007).
11. J.-W. Song, T. Hirosawa, T. Tsuneda, and K. Hirao, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2721532 126, 154105 (2007).
12. J. Toulouse, F. Colonna, and A. Savin, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.70.062505 70, 062505 (2004).
13. P. M. W. Gill and R. D. Adamson, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(96)00931-1 261, 105 (1996).
14. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.473182 106, 1063 (1997); see also http://chemistry.anl.gov/compmat/compthernm.htm for G2/97 test set.
15. A. D. Becke, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.38.3098 38, 3098 (1988).
16. T. Tsuneda, T. Suzumura, and K. Hirao, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.479012 110, 10664 (1999).
17. A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464913 98, 5648 (1993).
18. B. J. Lynch and D. G. Truhlar, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp0221993 107, 3898 (2003); see also http://comp.chem.umn.edu/database/ for Database/3.
19. J. Z. Pu and D. G. Truhlar, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp045574v 109, 773 (2005).
20. NIST Computational Chemistry Comparison and Benchmark Database, Release 12, August 2005, NIST Standard Reference Database 101 (http://srdata.nist.gov/ cccbdb/).
21. R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.438955 72, 650 (1980).
22. A. D. McLean and G. S. Chandler, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.438980 72, 5639 (1980).
23. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrezewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, GAUSSIAN 03, Revision D.03, Gaussian, Inc., Pittsburgh, PA, 2003.
24. See EPAPS Document No. E-JCPSA6-127-307739 for additional figures and tables. This document can be reached via a direct link in the online article's HTML reference section or via the EPAPS homepage (http://www.aip.org/pubservs/ epaps.html).
25. M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.478401 110, 5029 (1999).
26. H. Bahmann, A. Rodenberg, A. V. Arbuznikov, and M. Kaupp, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2429058 126, 011103 (2007).
27. S. Grimme, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2148954 124, 034108 (2006).
28. P. Mori-Sánchez, A. J. Cohen, and W. Yang, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2403848 125, 201102 (2006).
29. O. A. Vydrov and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2723119 126, 154109 (2007).