Overcoming low orbital overlap and triplet instability problems in TDDFT

Journal of Physical Chemistry A

Volumn 116, Issue 39, 2012, Pages 9783-9789

  Peach, Michael J G ^a   Tozer, David J ^a  

^a DURHAM UNIVERSITY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

INSTABILITY PROBLEMS; ORBITAL OVERLAP; RYDBERG CHARACTER; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; TRIPLET STATE;

ACETYLENE; CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; ERRORS; OLIGOMERS;

FLOW CONTROL;

EID: 84867066864     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp308662x     Document Type: Article

References (73)

1. Runge, E.; Gross, E. K. U. Phys. Rev. Lett. 1984, 52, 997-1000
2. Casida, M. E. In Recent Advances in Density Functional Methods, Part I; Chong, D. P., Ed.; World Scientific: Singapore, 1995; pp 155-192.
3. Marques, M. A. L.; Gross, E. K. U. Time-Dependent Density Functional Theory; Springer: New York, 2003; pp 144-184.
4. Hohenberg, P.; Kohn, W. Phys. Rev. 1964, 136, B864-B871
5. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133-A1138
6. Levy, M. Proc. Natl. Acad. Sci. U.S.A. 1979, 76, 6062-6065
7. Dreuw, A.; Head-Gordon, M. Chem. Rev. 2005, 105, 4009-4037
8. Peach, M. J. G.; Benfield, P.; Helgaker, T.; Tozer, D. J. J. Chem. Phys. 2008, 128, 044118
9. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868
10. Becke, A. D. J. Chem. Phys. 1993, 98, 1372-1377
11. Leang, S. S.; Zahariev, F.; Gordon, M. S. J. Chem. Phys. 2012, 136, 104101
12. Kuhlman, T. S.; Mikkelsen, K. V.; Møller, K. B.; Sølling, T. I. Chem. Phys. Lett. 2009, 478, 127-131
13. Kornobis, K.; Kumar, N.; Wong, B. M.; Lodowski, P.; Jaworska, M.; Andruniów, T.; Ruud, K.; Kozlowski, P. M. J. Phys. Chem. A 2011, 115, 1280-1292
14. Le Bahers, T.; Adamo, C.; Ciofini, I. J. Chem. Theory Comput. 2011, 7, 2498-2506
15. Fleming, S.; Mills, A.; Tuttle, T. Beilstein J. Org. Chem. 2011, 7, 432-441
16. Gill, P. M. W.; Adamson, R. D.; Pople, J. A. Mol. Phys. 1996, 88, 1005-1010
17. Savin, A. In Recent Developments and Applications of Modern Density Functional Theory; Seminario, J. M., Ed.; Elsevier: Amsterdam, The Netherlands, 1996; pp 327-357.
18. Leininger, T.; Stoll, H.; Werner, H.-J.; Savin, A. Chem. Phys. Lett. 1997, 275, 151-160
19. Iikura, H.; Tsuneda, T.; Yanai, T.; Hirao, K. J. Chem. Phys. 2001, 115, 3540-3544
20. Yanai, T.; Tew, D. P.; Handy, N. C. Chem. Phys. Lett. 2004, 393, 51-57
21. Baer, R.; Neuhauser, D. Phys. Rev. Lett. 2005, 94, 043002
22. Vydrov, O. A.; Heyd, J.; Krukau, A. V.; Scuseria, G. E. J. Chem. Phys. 2006, 125, 074106
23. Chai, J.-D.; Head-Gordon, M. J. Chem. Phys. 2008, 128, 084106
24. Rohrdanz, M. A.; Herbert, J. M. J. Chem. Phys. 2008, 129, 034107
25. Kobayashi, R.; Amos, R. D. Chem. Phys. Lett. 2006, 420, 106-109
26. Day, P. N.; Nguyen, K. A.; Pachter, R. J. Chem. Phys. 2006, 125, 094103
27. Jacquemin, D.; Perpète, E. A.; Scuseria, G. E.; Ciofini, I.; Adamo, C. J. Chem. Theory Comput. 2008, 4, 123-135
28. Jacquemin, D.; Wathelet, V.; Perpète, E. A.; Adamo, C. J. Chem. Theory Comput. 2009, 5, 2420-2435
29. Peach, M. J.; Tozer, D. J. Time-dependent density-functional theory for molecules and molecular solids J. Mol. Struct. (THEOCHEM) 2009, 914, 110-114
30. Peach, M. J. G.; Le Sueur, C. R.; Ruud, K.; Guillaume, M.; Tozer, D. J. Phys. Chem. Chem. Phys. 2009, 11, 4465-4470
31. Dwyer, A. D.; Tozer, D. J. Phys. Chem. Chem. Phys. 2010, 12, 2816-2818
32. Wiggins, P.; Williams, J. A. G.; Tozer, D. J. J. Chem. Phys. 2009, 131, 091101
33. Plötner, J.; Tozer, D. J.; Dreuw, A. J. Chem. Theory Comput. 2010, 6, 2315-2324
34. Peach, M. J. G.; Williamson, M. J.; Tozer, D. J. J. Chem. Theory Comput. 2011, 7, 3578-3585
35. Jacquemin, D.; Perpète, E. A.; Ciofini, I.; Adamo, C. J. Chem. Theory Comput. 2010, 6, 1532-1537
36. Seeger, R.; Pople, J. A. J. Chem. Phys. 1977, 66, 3045-3050
37. Foresman, J. B.; Head-Gordon, M.; Pople, J. A.; Frisch, M. J. J. Phys. Chem. 1992, 96, 135-149
38. Bauernschmitt, R.; Ahlrichs, R. J. Chem. Phys. 1996, 104, 9047-9052
39. Jamorski, C.; Casida, M. E.; Salahub, D. R. J. Chem. Phys. 1996, 104, 5134-5147
40. Bauernschmitt, R.; Ahlrichs, R. Chem. Phys. Lett. 1996, 256, 454-464
41. Hirata, S.; Head-Gordon, M. Chem. Phys. Lett. 1999, 314, 291-299
42. Casida, M. E.; Gutierrez, F.; Guan, J.; Gadea, F.-X.; Salahub, D.; Daudey, J.-P. J. Chem. Phys. 2000, 113, 7062-7071
43. Furche, F.; Ahlrichs, R. J. Chem. Phys. 2002, 117, 7433-7447
44. Grimme, S.; Neese, F. J. Chem. Phys. 2007, 127, 154116
45. Cordova, F.; Doriol, L. J.; Ipatov, A.; Casida, M. E.; Filippi, C.; Vela, A. J. Chem. Phys. 2007, 127, 164111
46. Lutnæs, O. B.; Helgaker, T.; Jaszuński, M. Mol. Phys. 2010, 108, 2579-2590
47. Čížek, J.; Paldus, J. J. Chem. Phys. 1967, 47, 3976-3985
48. Chambaud, G.; Levy, B.; Millie, P. Theor. Chem. Acc. 1978, 48, 103-118
49. Sears, J. S.; Koerzdoerfer, T.; Zhang, C.-R.; Brédas, J.-L. J. Chem. Phys. 2011, 135, 151103
50. Tamm, I. J. Phys. 1945, 9, 449-460
51. Dancoff, S. M. Phys. Rev. 1950, 78, 382-385
52. Huix-Rotllant, M.; Natarajan, B.; Ipatov, A.; Muhavini Wawire, C.; Deutsch, T.; Casida, M. E. Phys. Chem. Chem. Phys. 2010, 12, 12811-12825
53. Thomas, W. Naturwissenschaften 1925, 13, 627-628
54. Reiche, F.; Thomas, W. Z. Phys. 1925, 34, 510-525
55. Kuhn, W. Z. Phys. 1925, 33, 408-412
56. Koch, H.; Christiansen, O.; Jørgensen, P.; Sanchez de Meras, A. M.; Helgaker, T. J. Chem. Phys. 1997, 106, 1808-1818
57. Koch, H.; Jørgensen, P. J. Chem. Phys. 1990, 93, 3333-3344
58. Stanton, J. F.; Bartlett, R. J. J. Chem. Phys. 1993, 98, 7029-7039
59. Dalton2011, a molecular electronic structure program, 2011; see http://daltonprogram.org/ (accessed Jul 2012).
60. Valiev, M.; Bylaska, E.; Govind, N.; Kowalski, K.; Straatsma, T.; Dam, H. V.; Wang, D.; Nieplocha, J.; Apra, E.; Windus, T.; de Jong, W. Comput. Phys. Commun. 2010, 181, 1477-1489
61. Stanton, J. F. CFOUR, Coupled-Cluster techniques for Computational Chemistry. For the current version, see http://www.cfour.de (accessed Jul 2012).
62. Frisch, M. J. Gaussian 09, revision A.02; Gaussian Inc.: Wallingford CT, 2009.
63. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100
64. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652
65. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623-11627
66. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200-1211
67. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789
68. Grimme, S.; Parac, M. ChemPhysChem 2003, 4, 292-295
69. Richard, R. M.; Herbert, J. M. J. Chem. Theory Comput. 2011, 7, 1296-1306
70. Wong, B. M.; Hsieh, T. H. J. Chem. Theory Comput. 2010, 6, 3704-3712
71. Wang, Y.-L.; Wu, G.-S. Int. J. Quantum Chem. 2008, 108, 430-439
72. Kuritz, N.; Stein, T.; Baer, R.; Kronik, L. J. Chem. Theory Comput. 2011, 7, 2408-2415
73. Hsu, C.-P.; Hirata, S.; Head-Gordon, M. J. Phys. Chem. A 2001, 105, 451-458