Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: Delta self-consistent field, collinear spin-flip time-dependent density functional theory (DFT), and conventional time-dependent DFT

Journal of Chemical Physics

Volumn 135, Issue 4, 2011, Pages

  Yang, Ke ^a   Peverati, Roberto ^a   Truhlar, Donald G ^a   Valero, Rosendo ^b  

^a University of Minnesota   (United States)

^b UNIVERSITY OF COIMBRA   (Portugal)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS FUNCTIONS; BASIS SETS; CCSD; COUPLED-CLUSTER METHODS; DENSITY FUNCTIONALS; DENSITY-FUNCTIONAL STUDY; EXCHANGE AND CORRELATION; FUNCTIONALS; HARTREE-FOCK EXCHANGES; HIGH SPIN STATE; QUANTITATIVE RESULT; RELATIVE ENERGIES; RYDBERG EXCITATION; SCALAR-RELATIVISTIC EFFECTS; SELF-CONSISTENT FIELD; SLATER DETERMINANTS; SPIN STATE; SPIN-FLIP; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; TIME-DEPENDENT DFT; TRANSITION ENERGY; VALENCE EXCITATIONS;

SPIN DYNAMICS;

DENSITY FUNCTIONAL THEORY;

EID: 79961063151     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3607312     Document Type: Article

References (170)

1. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). 10.1103/PhysRev.136.B864
2. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
3. C. J. Cramer and D. G. Truhlar, Phys. Chem. Chem. Phys. 11, 10757 (2009). 10.1039/b907148b
4. T. Ziegler, A. Rauk, and E. J. Baerends, Theor. Chim. Acta 43, 261 (1977). 10.1007/BF00551551
5. U. von Barth, Phys. Rev. A 20, 1693 (1979). 10.1103/PhysRevA.20.1693
6. T. Ziegler, Chem. Rev. 91, 651 (1991). 10.1021/cr00005a001
7. O. Gunnarsson and B. I. Lundqvist, Phys. Rev. B 13, 4247 (1976). 10.1103/PhysRevB.13.4274
8. E. Runge and E. K. U. Gross, Phys. Rev. Lett. 52, 997 (1984). 10.1103/PhysRevLett.52.997
9. M. Petersilka, U. J. Grossman, and E. K. U. Gross, Phys. Rev. Lett. 76, 1212 (1996). 10.1103/PhysRevLett.76.1212
10. R. Bauernschmitt and R. Ahlrichs, Chem. Phys. Lett. 256, 454 (1996). 10.1016/0009-2614(96)00440-X
11. R. E. Stratmann, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 109, 8218 (1998). 10.1063/1.477483 (Pubitemid 128672179)
12. M. A. L. Marques and E. K. U. Gross, Annu. Rev. Phys. Chem. 55, 427 (2004). 10.1146/annurev.physchem.55.091602.094449
13. A. Dreuw and M. Head-Gordon, Chem. Rev. 105, 4009 (2005). 10.1021/cr0505627 (Pubitemid 41741652)
14. R. van Leeuwen, Int. J. Mod. Phys. B 15, 1969 (2001). 10.1142/S021797920100499X
15. J. Schirmer and A. Dreuw, Phys. Rev. A 78, 056502 (2008). 10.1103/PhysRevA.78.056502
16. T. A. Niehaus and N. H. March, Theor. Chem. Acc. 125, 427 (2009). 10.1007/s00214-009-0578-0
17. A. D. McLachlan and M. A. Ball, Rev. Mod. Phys. 36, 844 (1964). 10.1103/RevModPhys.36.844
18. D. Jacquemin, E. A. Perpete, I. Ciofini, and C. Adamo, J. Chem. Theory Comput. 6, 1532 (2010). 10.1021/ct100005d
19. Y. Shao, M. Head-Gordon, and A. I. Krylov, J. Chem. Phys. 118, 4807 (2003). 10.1063/1.1545679
20. F. Wang and T. Ziegler, J. Chem. Phys. 121, 12191 (2004). 10.1063/1.1821494 (Pubitemid 41041577)
21. A. I. Krylov, J. Phys. Chem. A 109, 10638 (2005), and references therein. 10.1021/jp0528212 (Pubitemid 41796659)
22. M. E. Casida, in Recent Advances in Density Functional Methods, Part I, edited by, D. P. Chong, (World Scientific, Singapore, 1995), p. 155.
23. B. G. Levine, C. Ko, J. Quenneville, and T. J. Martnez, Mol. Phys. 104, 1039, (2006). 10.1080/00268970500417762
24. Z. Rinkevicius, O. Vahtras, and H. gren, J. Chem. Phys. 133, 114104 (2010). 10.1063/1.3479401
25. Y. Jung and M. Head-Gordon, J. Phys. Chem. A 107, 7475 (2003). 10.1021/jp034467i
26. Y. Jung and M. Head-Gordon, ChemPhysChem 4, 522 (2003). 10.1002/cphc.200200668
27. Y. Jung, T. Heine, P. v. R. Schleyer, and M. Head-Gordon, J. Am. Chem. Soc. 126, 3132 (2004). 10.1021/ja0351490 (Pubitemid 38380718)
28. Y. Jung, M. Brynda, P. P. Power, and M. Head-Gordon, J. Am. Chem. Soc. 128, 7185 (2006). 10.1021/ja055374c (Pubitemid 43849119)
29. A. de la Lande, V. Moliner, and O. Parisel, J. Chem. Phys. 126, 035102 (2007). 10.1063/1.2423010 (Pubitemid 46146463)
30. A. de la Lande, H. Gerard, and O. Parisel, Int. J. Quantum Chem. 108, 1898 (2008). 10.1002/qua.21679
31. A. de la Lande, O. Parisel, H. Gerard, V. Moliner, and O. Reinaud, Chem. Eur. J. 14, 6465 (2008). 10.1002/chem.200701595
32. A. de la Lande, D. Salahub, V. Moliner, H. Gerard, J.-P. Piquemal, and O. Parisel, Inorg. Chem. 48, 7003 (2009). 10.1021/ic900567z
33. N. Minezawa and M. S. Gordon, J. Phys. Chem. A 113, 12749 (2009). 10.1021/jp908032x
34. M. Huix-Rotllant, B. Natarajan, A. Ipatov, C. M. Wawire, T. Deutsch, and M. E. Casida, Phys. Chem. Chem. Phys. 12, 12811 (2010). 10.1039/c0cp00273a
35. Z.-Q. You, Y. Shao, and C. P. Hsu, Chem. Phys. Lett. 390, 116 (2004). 10.1016/j.cplett.2004.03.142
36. C. H. Yang and C. P. Hsu, J. Chem. Phys. 124, 244507 (2006). 10.1063/1.2207613 (Pubitemid 43993032)
37. W. Zhang, W. Zhu, W. Liang, Y. Zhao, and S. F. Nelsen, J. Phys. Chem. B 112, 11079 (2008). 10.1021/jp8036507
38. D. W. Keogh and R. Poli, J. Am. Chem. Soc. 119, 2516 (1997). 10.1021/ja960786u (Pubitemid 27167869)
39. D. Schroder, S. Shaik, and H. Schwarz, Acc. Chem. Res. 33, 139 (2000). 10.1021/ar990028j
40. Top. Curr. Chem., edited by, P. Gutlich, and H. A. Goodwin (Springer, Berlin, 2004), Vols. 233-235.
41. M. Hustettler, K. W. Trnroos, D. Chernyshov, and B. Vangdai, Angew. Chem. Int. Ed. 43, 4589 (2004). 10.1002/anie.200460736 (Pubitemid 39348796)
42. C. Enachescu, A. Hauser, J.-J. Girerd, and M.-L. Boillot, ChemPhysChem 7, 1127 (2006). 10.1002/cphc.200500671
43. M. Reiher, Chimia 63, 140 (2009). 10.2533/chimia.2009.140
44. M. Reiher, O. Salomon, and B. A. Hess, Theor. Chem. Acc. 107, 48 (2001).
45. M. Reiher, Inorg. Chem. 41, 6928 (2002). 10.1021/ic025891l
46. A. Fouqueau, S. Mer, M. E. Casida, L. M. L. Daku, A. Hauser, T. Mineva, and F. Neese, J. Chem. Phys. 120, 9473 (2004). 10.1063/1.1710046
47. A. Fouqueau, M. E. Casida, L. M. L. Daku, A. Hauser, and F. Neese, J. Chem. Phys. 120, 044110 (2004).
48. L. M. L. Daku, A. Vargas, A. Hauser, A. Fouqueau, and M. E. Casida, ChemPhysChem 6, 1393 (2005). 10.1002/cphc.200400584 (Pubitemid 41008234)
49. R. J. Deeth and N. Fey, J. Comput. Chem. 25, 1840 (2004). 10.1002/jcc.20101
50. M. Swart, A. R. Groenhof, A. W. Ehlers, and K. Lammertsma, J. Phys. Chem. A 108, 5479 (2004). 10.1021/jp049043i
51. G. Ganzenmuller, N. Berkaine, A. Fouqueau, M. E. Casida, and M. Reiher, J. Chem. Phys. 122, 234321 (2005). 10.1063/1.1927081 (Pubitemid 41100419)
52. J. Conradie and A. Ghosh, J. Chem. Theory Comput. 3, 689 (2007). 10.1021/ct600337j
53. K. Pierloot and S. Vancoillie, J. Chem. Phys. 125, 124303 (2006). 10.1063/1.2353829 (Pubitemid 44488508)
54. K. Pierloot and S. Vancoillie, J. Chem. Phys. 128, 034104 (2008). 10.1063/1.2820786 (Pubitemid 351164901)
55. M. Guell, J. M. Luis, M. Sola, and M. Swart, J. Phys. Chem. A 112, 6384 (2008). 10.1021/jp803441m
56. M. Kepenekian, V. Robert, B. Le Guennic, and C. De Graaf, J. Comput. Chem. 30, 2327 (2009).
57. S. Vancoillie, H. Zhao, M. Radon, and K. Pierloot, J. Chem. Theory Comput. 6, 576 (2010). 10.1021/ct900567c
58. K. P. Jensen and J. Cirera, J. Phys. Chem. A 113, 10033 (2009). 10.1021/jp900654j
59. N. C. Handy and A. J. Cohen, Mol. Phys. 99, 403 (2001). 10.1080/00268970010018431 (Pubitemid 35227669)
60. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
61. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988). 10.1103/PhysRevB.37.785
62. V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew, J. Chem. Phys. 119, 12129 (2003); 10.1063/1.1626543
63. V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew, J. Chem. Phys. 121, 11507 (2004). 10.1063/1.1795692 (Pubitemid 40020691)
64. F. Neese, Coord. Chem. Rev. 253, 526 (2009). 10.1016/j.ccr.2008.05.014
65. L. Noodleman, J. Chem. Phys. 74, 5737 (1981). 10.1063/1.440939
66. M. Nishino, S. Yamanaka, Y. Yoshioka, and K. Yamaguchi, J. Phys. Chem. A 101, 705 (1997). 10.1021/jp962091l
67. E. Ruiz, J. Cano, S. Alvarez, and P. Alemany, J. Comput. Chem. 20, 1391 (1999). 10.1002/(SICI)1096-987X(199910)20:131391::AID-JCC63.0.CO;2-J
68. R. Valero, R. Costa, I. d., P. R. Moreira, D. G. Truhlar, and F. IIIas, J. Chem. Phys. 128, 114103 (2008). 10.1063/1.2838987 (Pubitemid 351424286)
69. I. Rudra, Q. Wu, and T. Van Voorhis, J. Chem. Phys. 124, 024103 (2006). 10.1063/1.2145878 (Pubitemid 43100175)
70. K. Andersson, P. A. Malmqvist, B. O. Roos, A. J. Sadlej, and K. Wolinski, J. Phys. Chem. 94, 5483 (1990). 10.1021/j100377a012
71. K. Andersson, P. A. Malmqvist, and B. O. Roos, J. Chem. Phys. 96, 1218 (1992). 10.1063/1.462209
72. J. C. Slater, in Quantum Theory of Molecules and Solids (McGraw-Hill, New York, 1974), Vol. 4.
73. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981). 10.1103/PhysRevB.23.5048
74. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992). 10.1103/PhysRevB.45.13244
75. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980). 10.1139/p80-159
76. A. D. Becke, Phys. Rev. A 38, 3098 (1988). 10.1103/PhysRevA.38.3098
77. J. P. Perdew, in Electronic Structure of Solids '91, edited by, P. Ziesche, and, H. Esching, (Akademie Verlag, Berlin, 1991), p. 11.
78. N. E. Schultz, Y. Zhao, and D. G. Truhlar, J. Phys. Chem. A 109, 11127 (2005). 10.1021/jp0539223 (Pubitemid 43084719)
79. C. Adamo and V. Barone, J. Chem. Phys. 108, 664 (1998). 10.1063/1.475428
80. B. Hammer, L. B. Hansen, and J. K. Nrskov, Phys. Rev. B 59, 7413 (1999). 10.1103/PhysRevB.59.7413
81. P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994). 10.1021/j100096a001
82. A. D. Becke, J. Chem. Phys. 98, 5648 (1993). 10.1063/1.464913
83. R. H. Hertwig and W. Koch, Chem. Phys. Lett. 268, 345 (1997). 10.1016/S0009-2614(97)00207-8
84. T. W. Keal and D. J. Tozer, J. Chem. Phys. 123, 121103 (2005). 10.1063/1.2061227 (Pubitemid 41407765)
85. H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998). 10.1063/1.476438
86. B. J. Lynch, P. L. Fast, M. Harris, and D. G. Truhlar, J. Phys. Chem. A 104, 4811 (2000). 10.1021/jp000497z
87. Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 108, 6908 (2004). 10.1021/jp048147q
88. W. M. Hoe, A. J. Cohen, and N. C. Handy, Chem. Phys. Lett. 341, 319 (2001). 10.1016/S0009-2614(01)00581-4 (Pubitemid 33628235)
89. C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999). 10.1063/1.478522
90. T. Yanai, D. P. Tew, and N. C. Handy, Chem. Phys. Lett. 393, 51 (2004). 10.1016/j.cplett.2004.06.011
91. J. Heyd, G. E. Scuseria, and M. Ernzehof, J. Chem. Phys. 118, 8207 (2003); 10.1063/1.1564060
92. J. Heyd, G. E. Scuseria, and M. Ernzehof, J. Chem. Phys. 124, 219906 (2006). 10.1063/1.2204597 (Pubitemid 43877849)
93. T. M. Henderson, A. F. Izmaylov, G. Scalmani, and G. E. Scuseria, J. Chem. Phys. 131, 044108 (2009). 10.1063/1.3185673
94. H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao, J. Chem. Phys. 115, 3540 (2001). 10.1063/1.1383587 (Pubitemid 32795665)
95. O. V. Vydrov and G. E. Scuseria, J. Chem. Phys. 125, 234109 (2006). 10.1063/1.2409292 (Pubitemid 46013638)
96. J. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008). 10.1063/1.2834918 (Pubitemid 351328681)
97. J. Chai and M. Head-Gordon, Phys. Chem. Chem. Phys. 10, 6615 (2008). 10.1039/b810189b
98. Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101 (2006). 10.1063/1.2370993 (Pubitemid 44867314)
99. J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett. 91, 146401 (2003). 10.1103/PhysRevLett.91.146401
100. T. Van Voorhis and G. E. Scuseria, J. Chem. Phys. 109, 400 (1998). 10.1063/1.476577 (Pubitemid 128677972)
101. A. D. Boese and J. M. L. Martin, J. Chem. Phys. 121, 3405 (2004). 10.1063/1.1774975
102. Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Phys. 123, 161103 (2005). 10.1063/1.2126975 (Pubitemid 41527623)
103. Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Theory Comput. 2, 364 (2006). 10.1021/ct0502763
104. Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008). 10.1007/s00214-007-0310-x
105. Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 110, 13126 (2006). 10.1021/jp066479k (Pubitemid 46065870)
106. Y. Zhao and D. G. Truhlar, J. Chem. Theory Comput. 4, 1849 (2008). 10.1021/ct800246v
107. J. B. Krieger, J. Chen, G. J. Iafrate, and A. Savin, in Electron Correlations and Materials Properties, edited by, A. Gonis, and, N. Kioussis, (Plenum, New York, 1999), p. 463.
108. Y. Zhao, N. Gonzlez-Garca, and D. G. Truhlar, J. Phys. Chem. A 109, 2012 (2005). 10.1021/jp045141s
109. Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 109, 5656 (2005). 10.1021/jp050536c (Pubitemid 41027886)
110. Y. Zhao, B. J. Lynch, and D. G. Truhlar, Phys. Chem. Chem. Phys. 7, 43 (2005). 10.1039/b416937a (Pubitemid 40143825)
111. A. D. Boese and N. C. Handy, J. Chem. Phys. 116, 9559 (2002). 10.1063/1.1476309 (Pubitemid 34690604)
112. K. Yang, J. Zheng, Y. Zhao, and D. G. Truhlar, J. Chem. Phys. 132, 164117 (2010). 10.1063/1.3382342
113. A. Savin, in Recent Developments and Applications of Modern Density Functional Theory, edited by, J. Seminario, (Elsevier, Amsterdam, 1996), p. 327.
114. Y. Tawada, T. Tsuneda, S. Yanagisawa, T. Yanai, and K. Hirao, J. Chem. Phys. 120, 8425 (2004). 10.1063/1.1688752
115. P. M. W. Gill, R. D. Adamson, and J. A. Pople, Mol. Phys. 88, 1005 (1996). 10.1080/00268979609484488
116. M. Ernzerhof and J. P. Perdew, J. Chem. Phys. 109, 3313 (1998). 10.1063/1.476928 (Pubitemid 128678234)
117. M. J. G. Peach, P. Benfield, T. Helgaker, and D. J. Tozer, J. Chem. Phys. 128, 044118 (2008). 10.1063/1.2831900 (Pubitemid 351200451)
118. L Goerigk and S. Grimme, J. Chem. Theory Comput. 7, 291 (2011). 10.1021/ct100466k
119. Y. Zhao and D. G. Truhlar, Acc. Chem. Res. 41, 157 (2008). 10.1021/ar700111a
120. Y. Zhao and D. G. Truhlar, Rev. Mineral. Geochem. 71, 19 (2010). 10.2138/rmg.2010.71.2
121. Y. Zhao and D. G. Truhlar, Chem. Phys. Lett. 502, 1 (2011). 10.1016/j.cplett.2010.11.060
122. R. Li, J. Zhang, and D. G. Truhlar, Phys. Chem. Chem. Phys. 12, 12697 (2010). 10.1039/c0cp00549e
123. C. E. Moore, Atomic Energy Levels, Vol. I-II, Circular of the National Bureau of Standards 467, U.S. Government Printing Office, Washington, DC (1949).
124. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN03, Gaussian, Inc., Pittsburgh, PA, 2003
125. Y. Zhao and D. G. Truhlar, MN-GFM, versions 4.2 and 4.3, University of Minnesota, Minneapolis, 2009.
126. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN09, Revision A.1, Gaussian, Inc., Wallingford, CT, 2009.
127. R. Seeger and J. A. Pople, J. Chem. Phys. 66, 3045 (1977). 10.1063/1.434318
128. R. Bauernschmitt and R. Ahlrichs, J. Chem. Phys. 104, 9047 (1996). 10.1063/1.471637
129. T. H. Dunning Jr., J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
130. D. E. Woon and T. H. Dunning Jr., J. Chem. Phys. 98, 1358 (1993). 10.1063/1.464303
131. A. K. Wilson, D. E. Woon, K. A. Peterson, and T. H. Dunning Jr., J. Chem. Phys. 110, 7667 (1999). 10.1063/1.478678
132. F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). 10.1039/b508541a (Pubitemid 41412231)
133. D. E. Woon and T. H. Dunning Jr., J. Chem. Phys. 100, 2975 (1993). 10.1063/1.466439
134. J. Zheng, X. Xu, and D. G. Truhlar, Theor. Chem. Acc. 128, 295 (2010). 10.1007/s00214-010-0846-z
135. M. Douglas and N. M. Kroll, Ann. Phys. 82, 89 (1974). 10.1016/0003-4916(74)90333-9
136. B. A. Hess, Phys. Rev. A 33, 3742 (1986). 10.1103/PhysRevA.33.3742
137. G. Jansen and B. A. Hess, Phys. Rev. A 39, 6016. 10.1103/PhysRevA.39.6016
138. W. A. de Jong, R. J. Harrison, and D. A. Dixon, J. Chem. Phys. 114, 48 (2001). 10.1063/1.1329891 (Pubitemid 32088357)
139. J. A. Pople, M. Head-Gordon, and K. Raghavachari, J. Chem. Phys. 87, 5968 (1987). 10.1063/1.453520
140. Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko, S. V. Levchenko, D. P. O'Neill, R. A. Distasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Beasley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khalliulin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, and M. Head-Gordon, Phys. Chem. Chem. Phys. 8, 3172 (2006). 10.1039/b517914a
141. I. Tamm, J. Phys. (Moscow) 9, 449 (1945).
142. S. Hirata and M. Head-Gordon, Chem. Phys. Lett. 314, 291 (1999). 10.1016/S0009-2614(99)01149-5
143. I. Ciofini and C. Adamo, J. Phys. Chem. A 111, 5549 (2007). 10.1021/jp0722152 (Pubitemid 47152437)
144. Z. Cai, D. J. Tozer, and J. R. Reimers, J. Chem. Phys. 113, 7084 (2000). 10.1063/1.1312826 (Pubitemid 32021205)
145. Q. Wu, A. J. Cohen, and W. Yang, Mol. Phys. 103, 711 (2005). 10.1080/0026897051234267 (Pubitemid 41673117)
146. M. J. G. Peach, P. Benfield, T. Helgaker, and D. J. Tozer, J. Chem. Phys. 128, 044118 (2008). 10.1063/1.2831900 (Pubitemid 351200451)
147. M. E. Casida, C. Jamorski, K. C. Casida, and D. R. Salahub, J. Chem. Phys. 108, 4439 (1998). 10.1063/1.475855
148. N. A. Besley, A. T. B. Gilbert, and P. M. W. Gill, J. Chem. Phys. 130, 124308 (2009). 10.1063/1.3092928
149. O. V. Gritsenko, P. R. T. Schipper, and E. J. Baerends, Chem. Phys. Lett. 302, 199 (1999). 10.1016/S0009-2614(99)00128-1
150. P. R. T. Schipper, O. V. Gritsenko, S. J. A. van Gisbergen, and E. J. Baerends, J. Chem. Phys. 112, 1344 (2000). 10.1063/1.480688
151. M. Grning, O. V. Gritsenko, S. J. A. van Gisbergen, and E. J. Baerends, J. Chem. Phys. 116, 9591 (2002). 10.1063/1.1476007 (Pubitemid 34690609)
152. C. Hu, O. Sugino, and Y. Miyamoto, Phys. Rev. A 74, 032508 (2006). 10.1103/PhysRevA.74.032508 (Pubitemid 44477059)
153. C. Hu, O. Sugino, and Y. Tateyama, J. Phys. Condens. Matter 21, 064229 (2009). 10.1088/0953-8984/21/6/064229
154. G. Cui and W. Yang, Mol. Phys. 108, 2745 (2010). 10.1080/00268976.2010. 523442
155. A. Dreuw and M. Head-Gordon, J. Am. Chem. Soc. 126, 4007 (2004). 10.1021/ja039556n (Pubitemid 38391893)
156. T. Ziegler, M. Seth, M. Krykunov, J. Autschbach, and F. Wang, J. Chem. Phys. 130, 154102 (2009). 10.1063/1.3114988
157. T. Ziegler, M. Seth, M. Krykunov, J. Autschbach, and F. Wang, J. Mol. Phys.: THEOCHEM 914, 106 (2009). 10.1016/j.theochem.2009.04.021
158. T. Ziegler and M. Krykunov, J. Chem. Phys. 133, 074104 (2010). 10.1063/1.3471449
159. F. Wang and T. Ziegler, J. Chem. Phys. 122, 074109 (2005). 10.1063/1.1844299 (Pubitemid 41042203)
160. A. Ipatov, F. Cordova, L. J. Doriol, and M. E. Casida, J. Mol. Struct.: THEOCHEM 914, 60 (2009). 10.1016/j.theochem.2009.07.036
161. A. I. Krylov, Chem. Phys. Lett. 338, 375 (2001). 10.1016/S0009-2614(01) 00287-1 (Pubitemid 33630745)
162. O. Vahtras and Z. Rinkevicius, J. Chem. Phys. 126, 114101 (2007). 10.1063/1.2566733 (Pubitemid 46516335)
163. Z. Li and W. Liu, J. Chem. Phys. 133, 064106 (2010). 10.1063/1.3463799
164. Z. Li, W. Liu, Y. Zhang, and B. Suo, J. Chem. Phys. 134, 134101 (2011). 10.1063/1.3573374
165. F. Wang and T. Ziegler, J. Chem. Phys. 122, 074109 (2005). 10.1063/1.1844299 (Pubitemid 41042203)
166. Z. Rinkevicius and H. gren, Chem. Phys. Lett. 491, 132 (2010). 10.1016/j.cplett.2010.03.074
167. See supplementary material at http://dx.doi.org/10.1063/1.3607312 E-JCPSA6-135-007126 for additional details. The supplementary material includes SCF, LS-TDDFT, and SF-TDDFT results with additional basis sets. The mean absolute deviations (MADs) of post-SCF and SCF calculated excitation energies, full sets of coupled cluster results, and the full version of Figs. with all tested functionals are also listed in the supplementary material.
168. B. J. Lynch and D. G. Truhlar, J. Phys. Chem. A 107, 8996 (2003). 10.1021/jp035287b
169. J. Zheng, Y. Zhao, and D. G. Truhlar, J. Chem. Theory. Comput. 3, 569 (2007). 10.1021/ct600281g
170. J. Zheng, Y. Zhao, and D. G. Truhlar, J. Chem. Theory, Comput. 5, 808 (2009). 10.1021/ct800568m