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83. Gavnholt J, Olsen T, Engelund M (2008) J Schiøtz Phys Rev B 78(7)
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89. Tretiak S, Mukamel S (2002) Chem Rev 102:3171
90. Berman O, Mukamel S (2003) Phys Rev A 67(4):042503
91. Tretiak S, Chernyak V (2003) J Chem Phys 119(17):8809
92. Biggs JD, Zhang Y, Healion D, Mukamel S (2013) Proc Natl Acad Sci 110(39):15597
93. Zhang Y, Biggs JD, Mukamel S (2014) J Mod Opt 61(7):558
94. Dreuw A, Head-Gordon M (2004) J Am Chem Soc 126(12):4007
95. Maitra NT, Zhang F, Cave RJ, Burke K (2004) J Chem Phys 120:5932
96. Stener M, Fronzoni G, de Simone M (2003) Chem Phys Lett 373:115
97. Besley NA, Noble A (2007) J Phys Chem C 111:3333
98. DeBeer-George S, Petrenko T, Neese F (2008) Inorg Chim Acta 361:965
99. Liang W, Fischer SA, Frisch MJ, Li X (2011) J Chem Theory Comput 7(11):3540
100. Lopata K, Kuiken BEV, Khalil M, Govind N (2012) J Chem Theory Comput 8:3284
101. Schmidt N, Fink R, Hieringer W (2010) J Chem Phys 133:054703
102. Davidson ER (1975) J Comput Phys 17:84
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http://www.scm.com
104. Shao Y, Gan Z, Epifanovsky E, Gilbert AT, Wormit M, Kussmann J, Lange AW, Behn A,
Deng J, Feng X et al. (2014) Mol Phys 113(2):184
105. Neese F (2011) Wiley Interdiscip Rev Comput Mol Sci 2(1):73
106. Valiev M, Bylaska E, Govind N, Kowalski K, Straatsma T, van Dam H, Wang D,
Nieplocha J, Apra E, Windus T, de Jong W (2010) Comput Phys Commun 181:1477
107. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G,
Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP,
Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R,
Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery JJA,
Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN,
Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J,
338
Y. Zhang et al.
68. Healion D, Wang H, Mukamel S (2011) J Chem Phys 134(12):124101
69. Zhang Y, Biggs JD, Healion D, Govind N, Mukamel S (2012) J Chem Phys 137:194306
70. Wiberg KB, Hadad CM, LePage TJ, Breneman CM, Frisch MJ (1992) J Phys Chem 96(2):
671
71. Slater JC, Wood JH (1970) Int J Quantum Chem 5(S4):3
72. Ziegler T, Rauk A, Baerends EJ (1977) Theor Chim Acta 43(3):261
73. Levy M, Perdew J (1985) Phys Rev A 32(4):2010
74. Levy M, Nagy A ´ (1999) Phys Rev Lett 83(21):4361
75. Q-Chem Version 4.2 User’s Manual (2014) Q-Chem, Inc.
76. GAMESS Documentation, Input Description, P56, Department of Chemistry, Iowa
State University, May 2013 www.msg.ameslab.gov/gamess/GAMESS_Manual/input.pdf,
accessed on 3/27/2015
77. Liu J, Zhang Y, Liu W (2014) J Chem Theory Comput 10(6):2436
78. Kowalczyk T, Yost SR, Voorhis TV (2011) J Chem Phys 134(5):054128
79. Hanson-Heine MWD, George MW, Besley NA (2013) J Chem Phys 138(6):064101
80. Gaudoin R, Burke K (2004) Phys Rev Lett 93(17):173001
81. Baruah T, Olguin M, Zope RR (2012) J Chem Phys 137(8):084316
82. Yang K, Peverati R, Truhlar DG, Valero R (2011) J Chem Phys 135(4):044118
83. Gavnholt J, Olsen T, Engelund M (2008) J Schiøtz Phys Rev B 78(7)
84. Thouless DJ (1972) The quantum mechanics of many-body systems. Academic, New York
85. Runge E, Gross EK (1984) Phys Rev Lett 52(12):997
86. Casida ME (1995) In: Chong DP (ed) Recent advances in density functional methods, part I,
chap. V. World Scientific, Singapore, pp 155–192
87. Tretiak S, Chernyak V, Mukamel S (1996) Chem Phys Lett 259(1):55
88. Tretiak S, Chernyak V, Mukamel S (1997) J Am Chem Soc 119(47):11408
89. Tretiak S, Mukamel S (2002) Chem Rev 102:3171
90. Berman O, Mukamel S (2003) Phys Rev A 67(4):042503
91. Tretiak S, Chernyak V (2003) J Chem Phys 119(17):8809
92. Biggs JD, Zhang Y, Healion D, Mukamel S (2013) Proc Natl Acad Sci 110(39):15597
93. Zhang Y, Biggs JD, Mukamel S (2014) J Mod Opt 61(7):558
94. Dreuw A, Head-Gordon M (2004) J Am Chem Soc 126(12):4007
95. Maitra NT, Zhang F, Cave RJ, Burke K (2004) J Chem Phys 120:5932
96. Stener M, Fronzoni G, de Simone M (2003) Chem Phys Lett 373:115
97. Besley NA, Noble A (2007) J Phys Chem C 111:3333
98. DeBeer-George S, Petrenko T, Neese F (2008) Inorg Chim Acta 361:965
99. Liang W, Fischer SA, Frisch MJ, Li X (2011) J Chem Theory Comput 7(11):3540
100. Lopata K, Kuiken BEV, Khalil M, Govind N (2012) J Chem Theory Comput 8:3284
101. Schmidt N, Fink R, Hieringer W (2010) J Chem Phys 133:054703
102. Davidson ER (1975) J Comput Phys 17:84
103. ADF2013, SCM, Theoretical chemistry. Vrije Universiteit, Amsterdam, The Netherlands.
http://www.scm.com
104. Shao Y, Gan Z, Epifanovsky E, Gilbert AT, Wormit M, Kussmann J, Lange AW, Behn A,
Deng J, Feng X et al. (2014) Mol Phys 113(2):184
105. Neese F (2011) Wiley Interdiscip Rev Comput Mol Sci 2(1):73
106. Valiev M, Bylaska E, Govind N, Kowalski K, Straatsma T, van Dam H, Wang D,
Nieplocha J, Apra E, Windus T, de Jong W (2010) Comput Phys Commun 181:1477
107. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G,
Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP,
Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R,
Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery JJA,
Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN,
Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J,
338
Y. Zhang et al.