On the triplet instability in TDDFT

Molecular Physics

Volumn 111, Issue 9-11, 2013, Pages 1271-1274

  Peach, Michael J G ^a,b   Warner, Neil ^a   Tozer, David J ^a  

^a DURHAM UNIVERSITY   (United Kingdom)

^b LANCASTER UNIVERSITY   (United Kingdom)

Author keywords

density functional theory; spin spin couplings; TDDFT; triplet instabilities

Indexed keywords

HYBRID FUNCTIONAL; INSTABILITY PROBLEMS; ORGANIC MOLECULES; SPIN-SPIN COUPLINGS; STABILITY THRESHOLDS; TDDFT; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; TRIPLET EXCITATION;

DENSITY FUNCTIONAL THEORY;

EXCITATION ENERGY; DENSITY FUNCTIONAL THEORY;

EID: 84882452822     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2013.777481     Document Type: Article

References (42)

1. Runge, E., and, Gross, E. K.U. 1984. Phys. Rev. Lett., 52 (12): 997
2. Casida, M. E. 1995. In Recent Advances in Density Functional Methods, Part I, Edited by: Chong, D. P. 155-192. Singapore: World Scientific.
3. Marques, M. A.L., and, Gross, E. K.U. 2003. Time-Dependent Density Functional Theory, 144-184. New York: Springer.
4. Hohenberg, P., and, Kohn, W. 1964. Phys. Rev., 136 (3B): B864
5. Kohn, W., and, Sham, L. J. 1965. Phys. Rev., 140 (4A): A1133
6. Levy, M. 1979. Proc. Natl. Acad. Sci. USA, 76: 6062
7. Dreuw, A., and, Head-Gordon, M. 2005. Chem. Rev., 105 (11): 4009
8. Peach, M. J.G., Williamson, M. J., and, Tozer, D. J. 2011. J. Chem. Theory Comput., 7 (11): 3578
9. Peach, M. J.G., and, Tozer, D. J. 2012. J. Phys. Chem. A, 116 (39): 9783
10. Seeger, R., and, Pople, J. A. 1977. J. Chem. Phys., 66 (7): 3045
11. Foresman, J. B., Head-Gordon, M., Pople, J. A., and, Frisch, M. J. 1992. J. Phys. Chem., 96 (1): 135
12. Bauernschmitt, R., and, Ahlrichs, R. 1996. J. Chem. Phys., 104 (22): 9047
13. Jamorski, C., Casida, M. E., and, Salahub, D. R. 1996. J. Chem. Phys., 104 (13): 5134
14. Bauernschmitt, R., and, Ahlrichs, R. 1996. Chem. Phys. Lett., 256 (454): 4-5.
15. Hirata, S., and, Head-Gordon, M. 1999. Chem. Phys. Lett., 314 (291): 3-4.
16. Casida, M. E., Gutierrez, F., Guan, J., Gadea, F. X., Salahub, D., and, Daudey, J. P. 2000. J. Chem. Phys., 113 (17): 7062
17. Furche, F., and, Ahlrichs, R. 2002. J. Chem. Phys., 117 (16): 7433
18. Grimme, S., and, Neese, F. 2007. J. Chem. Phys., 127 (15): 154116
19. Cordova, F., Doriol, L. J., Ipatov, A., Casida, M. E., Filippi, C., and, Vela, A. 2007. J. Chem. Phys., 127 (16): 164111
20. Lutnæs, O. B., Helgaker, T., and, Jaszuński, M. 2010. Mol. Phys., 108 (19): 2579
21. Sears, J. S., Koerzdoerfer, T., Zhang, C. R., and, Brédas, J. L. 2011. J. Chem. Phys., 135 (15): 151103
22. Tamm, I. 1945. J. Phys. (USSR), 9 (449)
23. Dancoff, S. M. 1950. Phys. Rev., 78 (4): 382
24. Keal, T. W., Helgaker, T., Sałek, P., and, Tozer, D. J. 2006. Chem. Phys. Lett., 425 (163): 1-3.
25. Wilson, P. J., Bradley, T. J., and, Tozer, D. J. 2001. J. Chem. Phys., 115 (20): 9233
26. Schreiber, M., Silva-Junior, M. R., Sauer, S. P.A., and, Thiel, W. 2008. J. Chem. Phys., 128 (13): 134110
27. Silva-Junior, M. R., Sauer, S. P.A., Schreiber, M., and, Thiel, W. 2010. Mol. Phys., 108 (3): 453
28. Silva-Junior, M. R., Schreiber, M., Sauer, S. P.A., and, Thiel, W. 2010. J. Chem. Phys., 133 (17): 174318
29. Jacquemin, D., Perpète, E. A., Ciofini, I., and, Adamo, C. 2010. J. Chem. Theory Comput., 6 (5): 1532
30. Jacquemin, D., Perpète, E. A., Ciofini, I., and, Adamo, C. 2011. Theor. Chem. Acc., 128 (127)
31. Peverati, R., and, Truhlar, D. G. 2012. Phys. Chem. Chem. Phys., 14: 11363
32. Perdew, J. P., Burke, K., and, Ernzerhof, M. 1996. Phys. Rev. Lett., 77 (18): 3865
33. Becke, A. D. 1993. J. Chem. Phys., 98 (7): 5648
34. Becke, A. D. 1988. Phys. Rev. A, 38 (6): 3098
35. Lee, C., Yang, W., and, Parr, R. G. 1988. Phys. Rev. B, 37 (2): 785
36. Vosko, S. H., Wilk, L., and, Nusair, M. 1980. Can. J. Phys., 58 (8): 1200
37. Stephens, P. J., Devlin, F. J., Chabalowski, C. F., and, Frisch, M. J. 1994. J. Phys. Chem., 98 (45): 11623
38. Yanai, T., Tew, D. P., and, Handy, N. C. 2004. Chem. Phys. Lett., 393 (51): 1-3.
39. 2011. Dalton, a molecular electronic structure program, Release Dalton2011. Retrieved from < http://daltonprogram.org/> (accessed Nov 2012)
40. Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Scalmani, G., Barone, V., Mennucci, B., Petersson, G. A., Nakatsuji, H., Caricato, M., Li, X., Hratchian, H. P., Izmaylov, A. F., Bloino, J., Zheng, G., Sonnenberg, J. L., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Vreven, T., Montgomery, J. A. Jr., Peralta, J. E., Ogliaro, F., Bearpark, M., Heyd, J. J., Brothers, E., Kudin, K. N., Staroverov, V. N., Kobayashi, R., Normand, J., Raghavachari, K., Rendell, A., Burant, J. C., Iyengar, S. S., Tomasi, J., Cossi, M., Rega, N., Millam, J. M., Klene, M., Knox, J. E., Cross, J. B., Bakken, V., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, R. E., Yazyev, O., Austin, A. J., Cammi, R., Pomelli, C., Ochterski, J. W., Martin, R. L., Morokuma, K., Zakrzewski, V. G., Voth, G. A., Salvador, P., Dannenberg, J. J., Dapprich, S., Daniels, A. D., Farkas, O, Foresman, J. B., Ortiz, J. V., Cioslowski, J., and, Fox, D. J. 2009. Gaussian 09 Revision A.02 2009, Wallingford, CT: Gaussian Inc.
41. Valiev, M., Bylaska, E., Govind, N., Kowalski, K., Straatsma, T., Dam, H. V., Wang, D., Nieplocha, J., Apra, E., Windus, T., and, de Jong, W. 2010. Comput. Phys. Commun., 181 (9): 1477
42. Peach, M. J.G., Benfield, P., Helgaker, T., and, Tozer, D. J. 2008. J. Chem. Phys., 128 (4): 044118