67. Bates JEE, Furche F (2012) J Chem Phys 137:164105
68. Barnes L, Abdul-Al S, Allouche AR (2014) J Phys Chem A 118(46):11033, PMID: 25350349
69. Fang C, Oruganti B, Durbeej B (2014) J Phys Chem A 118:4157
70. Jacquemin D, Moore B, Planchat A, Adamo C, Autschbach J (2014) J Chem Theory Comput
10(4):1677
71. Moore B, Charaf-Eddin A, Planchat A, Adamo C, Autschbach J, Jacquemin D (2014) J Chem
Theory Comput 10(10):4599
72. Song JW, Hirosawa T, Tsuneda T, Hirao K (2007) J Chem Phys 126:154105
73. Perdew JP (1986) Phys Rev B 33:8822
74. Becke AD (1993) J Chem Phys 98:1372
75. Boese AD, Martin JML (2004) J Chem Phys 121:3405
76. Biczysko M, Bloino J, Brancato G, Cacelli I, Cappelli C, Ferretti A, Lami A, Monti S,
Pedone A, Prampolini G, Puzzarini C, Santoro F, Trani F, Villani G (2012) Theor Chem
Accounts 131(4):1201
77. Stendardo E, Ferrer FA, Santoro F, Improta R (2012) J Chem Theory Comput 8(11):4483
78. Jacquemin D, Perpe `te EA, Ciofini I, Adamo C (2010) J Chem Theory Comput 6:1532
79. Peach MJG, Williamson MJ, Tozer DJ (2011) J Chem Theory Comput 7(11):3578
80. Sears JS, Koerzdoerfer T, Zhang CR, Bre ´das JL (2011) J Chem Phys 135:151103
81. Peach MJG, Tozer DJ (2012) J Phys Chem A 116(39):9783
82. Fabian J (2001) Theor Chem Accounts 106:199
83. Schreiber M, Bub V, Fu ¨lscher MP (2001) Phys Chem Chem Phys 3:3906
84. Grimme S, Neese F (2007) J Chem Phys 127:154116
85. Jacquemin D, Perpe `te EA, Scalmani G, Frisch MJ, Kobayashi R, Adamo C (2007) J Chem
Phys 126:144105
86. Fabian J (2010) Dyes Pigm 84:36
87. Send R, Valsson O, Filippi C (2011) J Chem Theory Comput 7(2):444
88. Chibani S, Le Guennic B, Charaf-Eddin A, Maury O, Andraud C, Jacquemin D (2012) J
Chem Theory Comput 8:3303
89. Chibani S, Le Guennic B, Charaf-Eddin A, Laurent AD, Jacquemin D (2013) Chem Sci
4:1950
90. Moore B II, Autschbach J (2013) J Chem Theory Comput 9:4991
91. Filatov M, Huix-Rotllant M (2014) J Chem Phys 141(2):024112
92. Zhekova H, Krykunov M, Autschbach J, Ziegler T (2014) J Chem Theory Comput 10:3299
93. Le Guennic B, Jacquemin D (2015) Acc Chem Res 48:530
94. Ziegler T, Krykunov M, Seidu I, Park Y (2015) Density-functional methods for excited states.
In: Ferre ´ N, Filatov M, Huix-Rotllant M (eds) Topics in current chemistry. Springer, Berlin/
Heidelberg, pp 1–35. doi:10.1007/128_2014_611
95. Filatov M (2015) Density-functional methods for excited states. In: Ferre ´ N, Filatov M, HuixRotllant M (eds) Topics in current chemistry. Springer, Berlin/Heidelberg. doi:10.1007/128_
2014_630
96. Charaf-Eddin A, Le Guennic B, Jacquemin D (2014) RSC Adv 4:49449
97. Tozer DJ, Amos RD, Handy NC, Roos BO, Serrano-Andre `s L (1999) Mol Phys 97:859
98. Cai ZL, Sendt K, Remiers R (2002) J Chem Phys 117:5543
99. Gritsenko OV, Baerends EJ (2004) J Chem Phys 121:655
100. Dreuw A, Head-Gordon M (2004) J Am Chem Soc 126:4007
101. Vosko SJ, Wilk L, Nusair M (1980) Can J Phys 58:1200
102. Iikura H, Tsuneda T, Yanai T, Hirao K (2001) J Chem Phys 115:3540
103. Chai JD, Head-Gordon M (2008) J Chem Phys 128:084106
104. Tawada T, Tsuneda T, Yanagisawa S, Yanai T, Hirao K (2004) J Chem Phys 120:8425
105. Rudberg E, Salek P, Helgaker T, Agren H (2005) J Chem Phys 123:184108
106. Cai ZL, Crossley MJ, Reimers JR, Kobayashi R, Amos RD (2006) J Phys Chem B 110:15624
107. Lange AW, Rohrdanz MA, Herbert JM (2008) J Phys Chem B 112:6304
108. Wiggins P, Gareth Williams JA, Tozer DJ (2009) J Chem Phys 131:091101
Computational Molecular Electronic Spectroscopy with TD-DFT
373
68. Barnes L, Abdul-Al S, Allouche AR (2014) J Phys Chem A 118(46):11033, PMID: 25350349
69. Fang C, Oruganti B, Durbeej B (2014) J Phys Chem A 118:4157
70. Jacquemin D, Moore B, Planchat A, Adamo C, Autschbach J (2014) J Chem Theory Comput
10(4):1677
71. Moore B, Charaf-Eddin A, Planchat A, Adamo C, Autschbach J, Jacquemin D (2014) J Chem
Theory Comput 10(10):4599
72. Song JW, Hirosawa T, Tsuneda T, Hirao K (2007) J Chem Phys 126:154105
73. Perdew JP (1986) Phys Rev B 33:8822
74. Becke AD (1993) J Chem Phys 98:1372
75. Boese AD, Martin JML (2004) J Chem Phys 121:3405
76. Biczysko M, Bloino J, Brancato G, Cacelli I, Cappelli C, Ferretti A, Lami A, Monti S,
Pedone A, Prampolini G, Puzzarini C, Santoro F, Trani F, Villani G (2012) Theor Chem
Accounts 131(4):1201
77. Stendardo E, Ferrer FA, Santoro F, Improta R (2012) J Chem Theory Comput 8(11):4483
78. Jacquemin D, Perpe `te EA, Ciofini I, Adamo C (2010) J Chem Theory Comput 6:1532
79. Peach MJG, Williamson MJ, Tozer DJ (2011) J Chem Theory Comput 7(11):3578
80. Sears JS, Koerzdoerfer T, Zhang CR, Bre ´das JL (2011) J Chem Phys 135:151103
81. Peach MJG, Tozer DJ (2012) J Phys Chem A 116(39):9783
82. Fabian J (2001) Theor Chem Accounts 106:199
83. Schreiber M, Bub V, Fu ¨lscher MP (2001) Phys Chem Chem Phys 3:3906
84. Grimme S, Neese F (2007) J Chem Phys 127:154116
85. Jacquemin D, Perpe `te EA, Scalmani G, Frisch MJ, Kobayashi R, Adamo C (2007) J Chem
Phys 126:144105
86. Fabian J (2010) Dyes Pigm 84:36
87. Send R, Valsson O, Filippi C (2011) J Chem Theory Comput 7(2):444
88. Chibani S, Le Guennic B, Charaf-Eddin A, Maury O, Andraud C, Jacquemin D (2012) J
Chem Theory Comput 8:3303
89. Chibani S, Le Guennic B, Charaf-Eddin A, Laurent AD, Jacquemin D (2013) Chem Sci
4:1950
90. Moore B II, Autschbach J (2013) J Chem Theory Comput 9:4991
91. Filatov M, Huix-Rotllant M (2014) J Chem Phys 141(2):024112
92. Zhekova H, Krykunov M, Autschbach J, Ziegler T (2014) J Chem Theory Comput 10:3299
93. Le Guennic B, Jacquemin D (2015) Acc Chem Res 48:530
94. Ziegler T, Krykunov M, Seidu I, Park Y (2015) Density-functional methods for excited states.
In: Ferre ´ N, Filatov M, Huix-Rotllant M (eds) Topics in current chemistry. Springer, Berlin/
Heidelberg, pp 1–35. doi:10.1007/128_2014_611
95. Filatov M (2015) Density-functional methods for excited states. In: Ferre ´ N, Filatov M, HuixRotllant M (eds) Topics in current chemistry. Springer, Berlin/Heidelberg. doi:10.1007/128_
2014_630
96. Charaf-Eddin A, Le Guennic B, Jacquemin D (2014) RSC Adv 4:49449
97. Tozer DJ, Amos RD, Handy NC, Roos BO, Serrano-Andre `s L (1999) Mol Phys 97:859
98. Cai ZL, Sendt K, Remiers R (2002) J Chem Phys 117:5543
99. Gritsenko OV, Baerends EJ (2004) J Chem Phys 121:655
100. Dreuw A, Head-Gordon M (2004) J Am Chem Soc 126:4007
101. Vosko SJ, Wilk L, Nusair M (1980) Can J Phys 58:1200
102. Iikura H, Tsuneda T, Yanai T, Hirao K (2001) J Chem Phys 115:3540
103. Chai JD, Head-Gordon M (2008) J Chem Phys 128:084106
104. Tawada T, Tsuneda T, Yanagisawa S, Yanai T, Hirao K (2004) J Chem Phys 120:8425
105. Rudberg E, Salek P, Helgaker T, Agren H (2005) J Chem Phys 123:184108
106. Cai ZL, Crossley MJ, Reimers JR, Kobayashi R, Amos RD (2006) J Phys Chem B 110:15624
107. Lange AW, Rohrdanz MA, Herbert JM (2008) J Phys Chem B 112:6304
108. Wiggins P, Gareth Williams JA, Tozer DJ (2009) J Chem Phys 131:091101
Computational Molecular Electronic Spectroscopy with TD-DFT
373