Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies

Journal of Chemical Physics

Volumn 137, Issue 24, 2012, Pages

  Isegawa, Miho ^a   Peverati, Roberto ^a   Truhlar, Donald G ^a  

^a UNIVERSITY OF MINNESOTA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONALS; ELECTRONIC TRANSITION ENERGIES; FUNCTIONALS; HARTREE-FOCK EXCHANGES; HYBRID DENSITY; LINEAR RESPONSE APPROXIMATION; LONG RANGE; REFERENCE VALUES; RYDBERG; RYDBERG EXCITATION; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; VALENCE EXCITATIONS; VALENCE STATE; WAVE FUNCTION METHOD;

ERRORS; MOLECULAR PHYSICS; SEPARATION; WAVE FUNCTIONS;

DENSITY FUNCTIONAL THEORY;

EID: 84872014575     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4769078     Document Type: Article

References (76)

1. E. Gross and W. Kohn, Adv. Quantum Chem. 21, 255 (1990); 10.1016/S0065-3276(08)60600-0
2. M. A. L. Marques and E. K. U. Gross, Annu. Rev. Phys. Chem. 55, 427 (2004). 10.1146/annurev.physchem.55.091602.094449
3. M. E. Casida, Recent Advances in Density Functional Methods. Part I, edited by, D. P. Chong, (World Scientific, Singapore, 1995), p. 155.
4. R. Bauernschmitt and R. Ahlrichs, Chem. Phys. Lett. 256, 454 (1996). 10.1016/0009-2614(96)00440-X
5. R. E. Stratmann, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 109, 8218 (1998). 10.1063/1.477483
6. D. Jacquemin, V. Wathelet, E. A. Perpète, and C. Adamo, J. Chem. Theory Comput. 5, 2420 (2009). 10.1021/ct900298e
7. M. R. Silva-Junior, M. Schreiber, S. P. A. Sauer, and W. Thiel, J. Chem. Phys. 129, 104103 (2008). 10.1063/1.2973541
8. A. V. Marenich, C. J. Cramer, D. G. Truhlar, C. A. Guido, B. Mennucci, G. Scalmani, and M. J. Frisch, Chem. Sci. 2, 2143 (2011). 10.1039/c1sc00313e
9. D. Jacquemin, E. A. Perpète, I. Ciofini, C. Adamo, R. Valero, Y. Zhao, and D. G. Truhlar, J. Chem. Theory Comput. 6, 2071 (2010). 10.1021/ct100119e
10. R. Peverati and D. G. Truhlar, J. Phys. Chem. Lett. 2, 2810 (2011). 10.1021/jz201170d
11. D. Jacquemin, Y. Zhao, R. Valero, C. Adamo, I. Ciofini, and D. G. Truhlar, J. Chem. Theory Comput. 8, 1255 (2012). 10.1021/ct200721d
12. Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101 (2006). 10.1063/1.2370993
13. Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 110, 13126 (2006). 10.1021/jp066479k
14. Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008). 10.1007/s00214-007-0310-x
15. Y. Zhao and D. G. Truhlar, J. Chem. Theory Comput. 4, 1849 (2008). 10.1021/ct800246v
16. R. Peverati and D. G. Truhlar, Phys. Chem. Chem. Phys. 14, 11363 (2012). 10.1039/c2cp41295k
17. R. Peverati and D. G. Truhlar, J. Phys. Chem. Lett. 3, 117 (2012). 10.1021/jz201525m
18. R. Peverati and D. G. Truhlar, J. Chem. Theory Comput. 8, 2310 (2012). 10.1021/ct3002656
19. R. Peverati and D. G. Truhlar, Phys. Chem. Chem. Phys. 14, 13171 (2012). 10.1039/c2cp42025b
20. R. Peverati and D. G. Truhlar, Phys. Chem. Chem. Phys. 14, 16187 (2012). 10.1039/c2cp42576a
21. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003). 10.1063/1.1564060
22. M. Caricato, G. W. Trucks, M. J. Frisch, and K. B. Wiberg, J. Chem. Theory Comput. 6, 370 (2010). 10.1021/ct9005129
23. L. Goerigk, J. Moellmann, and S. Grimme, Phys. Chem. Chem. Phys. 11, 4611 (2009). 10.1039/b902315a
24. S. S. Leang, F. E. Zahariev, and M. S. Gordon, J. Chem. Phys. 136, 104101 (2012). 10.1063/1.3689445
25. C. A. Ullrich and K. Burke, J. Chem. Phys. 121, 28 (2004). 10.1063/1.1756865
26. F. Wang and T. Ziegler, J. Chem. Phys. 121, 12191 (2004). 10.1063/1.1821494
27. M. E. Casida, J. Chem. Phys. 122, 054111 (2005). 10.1063/1.1836757
28. P. Elliott, S. Goldson, C. Canahui, and N. T. Maitra, Chem. Phys. 391, 110 (2011). 10.1016/j.chemphys.2011.03.020
29. A. Ipatov, A. Heelmann, and A. Görling, Int. J. Quantum Chem. 110, 2202 (2010). 10.1002/qua.22561
30. Y. Shao, M. Head-Gordon, and A. I. Krylov, J. Chem. Phys. 118, 4807 (2003). 10.1063/1.1545679
31. M. Huix-Rotllant, B. Natarajan, A. Ipatov, C. Muhavini Wawire, T. Deutsch, and M. E. Casida, Phys. Chem. Chem. Phys. 12, 12811 (2010). 10.1039/c0cp00273a
32. K. Yang, R. Peverati, D. G. Truhlar, and R. Valero, J. Chem. Phys. 135, 044118 (2011). 10.1063/1.3607312
33. R. Valero, F. Illas, and D. G. Truhlar, J. Chem. Theory Comput. 7, 3523 (2011). 10.1021/ct200393s
34. A. T. B. Gilbert, N. A. Besley, and P. M. W. Gill, J. Phys. Chem. A 112, 13164 (2008). 10.1021/jp801738f
35. T. Ziegler, M. Krykunov, and J. Cullen, J. Chem. Phys. 136, 124107 (2012). 10.1063/1.3696967
36. K. B. Wiberg, A. E. de Oliveira, and G. Trucks, J. Phys. Chem. A 106, 4192 (2002). 10.1021/jp014123x
37. Y. Zhao, R. Peverati, K. Yang, and D. G. Truhlar, MN-GFM, Version 6.3: Minnesota Gaussian Functional Module, University of Minnesota, Minneapolis (2012).
38. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 09, Revision A.1, Gaussian, Inc., 2009.
39. R. Peverati, Y. Zhao, and D. G. Truhlar, J. Phys. Chem. Lett. 2, 1991 (2011). 10.1021/jz200616w
40. R. Peverati and D. G. Truhlar, J. Chem. Phys. 135, 191102 (2011). 10.1063/1.3663871
41. J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008). 10.1063/1.2834918
42. J.-D. Chai and M. Head-Gordon, Phys. Chem. Chem. Phys. 10, 6615 (2008). 10.1039/b810189b
43. B. J. Lynch, P. L. Fast, M. Harris, and D. G. Truhlar, J. Phys. Chem. A 104, 4811 (2000). 10.1021/jp000497z
44. Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 108, 6908 (2004). 10.1021/jp048147q
45. Y. Zhao, N. González-García, and D. G. Truhlar, J. Phys. Chem. A 109, 2012 (2005). 10.1021/jp045141s
46. Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 109, 5656 (2005). 10.1021/jp050536c
47. F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy, J. Chem. Phys. 109, 6264 (1998). 10.1063/1.477267
48. S. Grimme, J. Comput. Chem. 27, 1787 (2006). 10.1002/jcc.20495
49. A. D. Boese and N. C. Handy, J. Chem. Phys. 114, 5497 (2001). 10.1063/1.1347371
50. A. D. Boese and N. C. Handy, J. Chem. Phys. 116, 9559 (2002). 10.1063/1.1476309
51. H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao, J. Chem. Phys. 115, 3540 (2001). 10.1063/1.1383587
52. J.-W. Song, T. Hirosawa, T. Tsuneda, and K. Hirao, J. Chem. Phys. 126, 154105 (2007). 10.1063/1.2721532
53. R. Kobayashi and R. D. Amos, Chem. Phys. Lett. 420, 106 (2006). 10.1016/j.cplett.2006.04.037
54. Y. Tawada, T. Tsuneda, S. Yanagisawa, T. Yanai, and K. Hirao, J. Chem. Phys. 120, 8425 (2004). 10.1063/1.1688752
55. M. E. Casida, C. Jamorski, K. C. Casida, and D. R. Salahub, J. Chem. Phys. 108, 4439 (1998). 10.1063/1.475855
56. D. J. Tozer and N. C. Handy, J. Chem. Phys. 109, 10180 (1998). 10.1063/1.477711
57. A. Gaiduk, D. Firaha, and V. N. Staroverov, Phys. Rev. Lett. 108, 253005 (2012). 10.1103/PhysRevLett.108.253005
58. A. Lange and J. M. Herbert, J. Chem. Theory Comput. 3, 1680 (2007). 10.1021/ct700125v
59. A. W. Lange and J. M. Herbert, J. Am. Chem. Soc. 131, 3913 (2009). 10.1021/ja808998q
60. A. J. A. Aquino, D. Nachtigallova, P. Hobza, D. G. Truhlar, C. Hättig, and H. Lischka, J. Comput. Chem. 32, 1217 (2010). 10.1002/jcc.21702
61. T. H. Dunning Jr., W. J. Hunt, and W. A. Goddard III, Chem. Phys. Lett. 4, 147 (1969); 10.1016/0009-2614(69)80081-3
62. R. J. Buenker, S. Peyerimhoff, W. E. Kammer, and H. Hsu, Chem. Phys. Lett. 8, 129 (1971); 10.1016/0009-2614(71)80596-1
63. C. F. Bender, T. H. Dunning Jr., H. F. Schaefer III, W. A. Goddard III, and W. J. Hunt, Chem. Phys. Lett. 15, 171 (1972); 10.1016/0009-2614(72)80143-X
64. R. J. Buenker and S. Peyerimhoff, Chem. Phys. Lett. 69, 7 (1980); 10.1016/0009-2614(80)80002-9
65. E. R. Davidson, J. Phys. Chem. 100, 6161 (1996); 10.1021/jp952794n
66. D. J. Tozer, R. D. Amos, N. C. Handy, B. O. Roos, and L. Serrano-Andres, Mol. Phys. 97, 859 (1999); 10.1080/00268979909482888
67. M. Dallos and H. Lischka, Theor. Chem. Acc. 112, 16 (2004); 10.1007/s00214-003-0557-9
68. C. Angeli, S. Borini, L. Ferrighi, and R. Cimiraglia, J. Chem. Phys. 122, 114304 (2005); 10.1063/1.1862236
69. C. Angeli, J. Comput. Chem. 30, 1319 (2009); 10.1002/jcc.21155
70. R. Send, M. Kühn, and F. Furche, J. Chem. Theory Comput. 7, 2376 (2011). 10.1021/ct200272b
71. See supplementary material at http://dx.doi.org/10.1063/1.4769078 E-JCPSA6-137-002247 for versions of Tables that include all 30 newly tested density functionals and a version of Table that includes the maximum error.
72. D. C. Comeau and R. J. Bartlett, Chem. Phys. Lett. 207, 414 (1993). 10.1016/0009-2614(93)89023-B
73. J. B. Foresman, M. Head-Gordon, J. A. Pople, and M. J. Frisch, J. Phys. Chem. 96, 135 (1992). 10.1021/j100180a030
74. M. Head-Gordon, R. J. Rico, M. Oumi, and T. J. Lee, Chem. Phys. Lett. 219, 21 (1994). 10.1016/0009-2614(94)00070-0
75. S. Luo and D. G. Truhlar, J. Chem. Theory Comput. 8, 4112 (2012). 10.1021/ct300737t
76. M. A. Buijse and E. J. Baerends, J. Chem. Phys. 93, 4129 (1990). 10.1063/1.458746