Abstract
In this chapter we present applications of TD-DFT aiming at reproducing and rationalizing the optical signatures of molecules, and, more precisely, the absorption and fluorescence spectra of conjugated compounds belonging to both organic and inorganic families. We particularly focus on the computations going beyond the vertical approximation, i.e., on the calculation of 0–0 energies and vibronic spectra with TD-DFT, and on large applications performed for “real-life” structures (organic and inorganic dyes, optimization of charge-transfer structures, rationalization of excited-state proton transfer, etc.). We present a series of recent applications of TD-DFT methodology for these different aspects. The main conclusions of TD-DFT benchmarks aiming at pinpointing the most suited exchange-correlation functionals are also discussed.
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References
Runge E, Gross EKU (1984) Phys Rev Lett 52:997
Casida ME (1995) Time-dependent density-functional response theory for molecules. In: Recent advances in density functional methods, vol 1. World Scientific, Singapore, pp 155–192
Dreuw A, Head-Gordon M (2005) Chem Rev 105:4009
Ullrich C (2012) Time-dependent density-functional theory: concepts and applications. Oxford Graduate Texts (Oxford University Press), New York
Casida ME, Huix-Rotllant M (2012) Annu Rev Phys Chem 63:287
Laurent AD, Adamo C, Jacquemin D (2014) Phys Chem Chem Phys 16(28):14334
Dierksen M, Grimme S (2004) J Phys Chem A 108:10225
Fortrie R, Chermette H (2007) J Chem Theory Comput 3:852
Santoro F, Lami A, Improta R, Bloino J, Barone V (2008) J Chem Phys 128:224311
Guthmuller J, Zutterman F, Champagne B (2008) J Chem Theory Comput 4(2):2094
Peltier C, Laine PP, Scalmani G, Frisch MJ, Adamo C, Ciofini I (2009) J Mol Struct (THEOCHEM) 914:94
Improta R, Santoro F, Barone V, Lami A (2009) J Phys Chem A 113(52):15346
Goerigk L, Grimme S (2010) J Chem Phys 132:184103
Lopez GV, Chang CH, Johnson PM, Hall GE, Sears TJ, Markiewicz B, Milan M, Teslja A (2012) J Phys Chem A 116(25):6750
Jacquemin D, Planchat A, Adamo C, Mennucci B (2012) J Chem Theory Comput 8:2359
Charaf-Eddin A, Planchat A, Mennucci B, Adamo C, Jacquemin D (2013) J Chem Theory Comput 9:2749
Winter NOC, Graf NK, Leutwyler S, Hattig C (2013) Phys Chem Chem Phys 15:6623
van Caillie C, Amos RD (1999) Chem Phys Lett 308:249
Furche F, Ahlrichs R (2002) J Chem Phys 117:7433
Scalmani G, Frisch MJ, Mennucci B, Tomasi J, Cammi R, Barone V (2006) J Chem Phys 124:094107
Liu F, Gan Z, Shao Y, Hsu CP, Dreuw A, Head-Gordon M, Miller BT, Brooks BR, Yu JG, Furlani TR, Kong J (2010) Mol Phys 108(19–20):2791
Liu J, Liang WZ (2011) J Chem Phys 135(18):184111
Barbatti M, Crespo-Otero R (2015) Density-functional methods for excited states. In: Ferré N, Filatov M, Huix-Rotllant M (eds) Topics in current chemistry. Springer, Berlin/Heidelberg, pp 1–30. doi:10.1007/128_2014_605
Laurent AD, Jacquemin D (2013) Int J Quantum Chem 113:2019
Ziegler T, Krykunov M, Cullen J (2012) J Chem Phys 136:124107
Tomasi J, Mennucci B, Cammi R (2005) Chem Rev 105:2999
Jacquemin D, Mennucci B, Adamo C (2011) Phys Chem Chem Phys 13:16987
Cammi R, Mennucci B (1999) J Chem Phys 110:9877
Cossi M, Barone V (2001) J Chem Phys 115:4708
Caricato M, Mennucci B, Tomasi J, Ingrosso F, Cammi R, Corni S, Scalmani G (2006) J Chem Phys 124:124520
Improta R, Scalmani G, Frisch MJ, Barone V (2007) J Chem Phys 127:074504
Marenich AV, Cramer CJ, Truhlar DG, Guido CG, Mennucci B, Scalmani G, Frisch MJ (2011) Chem Sci 2:2143
Jacquemin D, Zhao Y, Valero R, Adamo C, Ciofini I, Truhlar DG (2012) J Chem Theory Comput 8:1255
Chibani S, Charaf-Eddin A, Le Guennic B, Jacquemin D (2013) J Chem Theory Comput 9:3127
Chibani S, Charaf-Eddin A, Mennucci B, Le Guennic B, Jacquemin D (2014) J Chem Theory Comput 10(2):805
Andersson K, Malmqvist P, Roos BO (1992) J Chem Phys 96(2):1218 http://scitation.aip.org/content/aip/journal/jcp/96/2/10.1063/1.462209
Buenker RJ, Peyerimhoff SD (1968) Theor Chim Acta 12(3):183
Stanton JF, Bartlett RJ (1993) J Chem Phys 98(9):7029
Christiansen O, Koch H, Jørgensen P (1995) Chem Phys Lett 243:409
Kállay M, Gauss J (2004) J Chem Phys 121(19):9257
Hättig C, Weigend F (2000) J Chem Phys 113:5154
Nakatsuji H, Ehara M (1993) J Chem Phys 98:7179
Schirmer J, Trofimov AB (2004) J Chem Phys 120:11449
Head-Gordon M, Maurice D, Oumi M (1995) Chem Phys Lett 246:114
Rhee YM, Head-Gordon M (2007) J Phys Chem A 111(24):5314
Boulanger P, Chibani S, Le Guennic B, Duchemin I, Blase X, Jacquemin D (2014) J Chem Theory Comput 10(10):4548
Chibani S, Laurent AD, Le Guennic B, Jacquemin D (2014) J Chem Theory Comput 10:4574
Guthmuller J, Zutterman F, Champagne B (2009) J Chem Phys 131:154302
Improta R, Barone V (2009) J Mol Struct (THEOCHEM) 914(1–3):87
Avila Ferrer FJ, Improta R, Santoro F, Barone V (2011) Phys Chem Chem Phys 13(38):17007
Avila Ferrer FJ, Santoro F (2012) Phys Chem Chem Phys 14(39):13549
Becke AD (1993) J Chem Phys 98:5648
Adamo C, Barone V (1999) J Chem Phys 110:6158
Yanai T, Tew DP, Handy NC (2004) Chem Phys Lett 393:51
Chai JD, Head-Gordon M (2008) Phys Chem Chem Phys 10:6615
Peach MJG, Benfield P, Helgaker T, Tozer DJ (2008) J Chem Phys 128:044118
Picconi D, Avila Ferrer FJ, Improta R, Lami A, Santoro F (2013) Faraday Discuss 163:223
Ciofini I, Adamo C (2007) J Phys Chem A 111:5549
Becke AD (1988) Phys Rev A 38:3098
Lee C, Yang W, Parr RG (1988) Phys Rev B 37:785
Perdew JP, Burke K, Ernzerhof M (1996) Phys Rev Lett 77:3865
Ernzerhof M, Scuseria GE (1999) J Chem Phys 110:5029
Zhao Y, Truhlar DG (2008) Acc Chem Res 41:157
Zhao Y, Truhlar DG (2008) Theor Chem Accounts 120:215
Goerigk L, Moellmann J, Grimme S (2009) Phys Chem Chem Phys 11:4611
Send R, Kühn M, Furche F (2011) J Chem Theory Comput 7(8):2376
Bates JEE, Furche F (2012) J Chem Phys 137:164105
Barnes L, Abdul-Al S, Allouche AR (2014) J Phys Chem A 118(46):11033, PMID: 25350349
Fang C, Oruganti B, Durbeej B (2014) J Phys Chem A 118:4157
Jacquemin D, Moore B, Planchat A, Adamo C, Autschbach J (2014) J Chem Theory Comput 10(4):1677
Moore B, Charaf-Eddin A, Planchat A, Adamo C, Autschbach J, Jacquemin D (2014) J Chem Theory Comput 10(10):4599
Song JW, Hirosawa T, Tsuneda T, Hirao K (2007) J Chem Phys 126:154105
Perdew JP (1986) Phys Rev B 33:8822
Becke AD (1993) J Chem Phys 98:1372
Boese AD, Martin JML (2004) J Chem Phys 121:3405
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
Stendardo E, Ferrer FA, Santoro F, Improta R (2012) J Chem Theory Comput 8(11):4483
Jacquemin D, Perpète EA, Ciofini I, Adamo C (2010) J Chem Theory Comput 6:1532
Peach MJG, Williamson MJ, Tozer DJ (2011) J Chem Theory Comput 7(11):3578
Sears JS, Koerzdoerfer T, Zhang CR, Brédas JL (2011) J Chem Phys 135:151103
Peach MJG, Tozer DJ (2012) J Phys Chem A 116(39):9783
Fabian J (2001) Theor Chem Accounts 106:199
Schreiber M, Bub V, Fülscher MP (2001) Phys Chem Chem Phys 3:3906
Grimme S, Neese F (2007) J Chem Phys 127:154116
Jacquemin D, Perpète EA, Scalmani G, Frisch MJ, Kobayashi R, Adamo C (2007) J Chem Phys 126:144105
Fabian J (2010) Dyes Pigm 84:36
Send R, Valsson O, Filippi C (2011) J Chem Theory Comput 7(2):444
Chibani S, Le Guennic B, Charaf-Eddin A, Maury O, Andraud C, Jacquemin D (2012) J Chem Theory Comput 8:3303
Chibani S, Le Guennic B, Charaf-Eddin A, Laurent AD, Jacquemin D (2013) Chem Sci 4:1950
Moore B II, Autschbach J (2013) J Chem Theory Comput 9:4991
Filatov M, Huix-Rotllant M (2014) J Chem Phys 141(2):024112
Zhekova H, Krykunov M, Autschbach J, Ziegler T (2014) J Chem Theory Comput 10:3299
Le Guennic B, Jacquemin D (2015) Acc Chem Res 48:530
Ziegler T, Krykunov M, Seidu I, Park Y (2015) Density-functional methods for excited states. In: Ferré N, Filatov M, Huix-Rotllant M (eds) Topics in current chemistry. Springer, Berlin/Heidelberg, pp 1–35. doi:10.1007/128_2014_611
Filatov M (2015) Density-functional methods for excited states. In: Ferré N, Filatov M, Huix-Rotllant M (eds) Topics in current chemistry. Springer, Berlin/Heidelberg. doi:10.1007/128_2014_630
Charaf-Eddin A, Le Guennic B, Jacquemin D (2014) RSC Adv 4:49449
Tozer DJ, Amos RD, Handy NC, Roos BO, Serrano-Andrès L (1999) Mol Phys 97:859
Cai ZL, Sendt K, Remiers R (2002) J Chem Phys 117:5543
Gritsenko OV, Baerends EJ (2004) J Chem Phys 121:655
Dreuw A, Head-Gordon M (2004) J Am Chem Soc 126:4007
Vosko SJ, Wilk L, Nusair M (1980) Can J Phys 58:1200
Iikura H, Tsuneda T, Yanai T, Hirao K (2001) J Chem Phys 115:3540
Chai JD, Head-Gordon M (2008) J Chem Phys 128:084106
Tawada T, Tsuneda T, Yanagisawa S, Yanai T, Hirao K (2004) J Chem Phys 120:8425
Rudberg E, Salek P, Helgaker T, Agren H (2005) J Chem Phys 123:184108
Cai ZL, Crossley MJ, Reimers JR, Kobayashi R, Amos RD (2006) J Phys Chem B 110:15624
Lange AW, Rohrdanz MA, Herbert JM (2008) J Phys Chem B 112:6304
Wiggins P, Gareth Williams JA, Tozer DJ (2009) J Chem Phys 131:091101
Plötner J, Tozer DJ, Dreuw A (2010) J Chem Theory Comput 6(8):2315
Guido CA, Mennucci B, Jacquemin D, Adamo C (2010) Phys Chem Chem Phys 12:8016
Charaf-Eddin A, Cauchy T, Felpin FX, Jacquemin D (2014) RSC Adv 4:55466
Wetzel C, Mishra A, Mena-Osteritz E, Liess A, Stolte M, Würthner F, Bäuerle P (2014) Org Lett 16(2):362. doi:10.1021/ol403153z. http://pubs.acs.org/doi/abs/10.1021/ol403153z
Lanthier E, Reber C, Carrington T Jr (2006) Chem Phys 329(1–3):90, Electron correlation and multimode dynamics in molecules (in honour of Lorenz S. Cederbaum)
Latouche C, Baiardi A, Barone V (2015) J Phys Chem B (in press)
Steffen A, Costuas K, Boucekkine A, Thibault MH, Beeby A, Batsanov AS, Charaf-Eddin A, Jacquemin D, Halet JF, Marder TB (2014) Inorg Chem 53(13):7055
Loudet A, Burgess K (2007) Chem Rev 107:4891
Ulrich G, Ziessel R, Harriman A (2008) Angew Chem Int Ed 47:1184
Nepomnyashchii AB, Bard AJ (2012) Acc Chem Res 45(11):1844
Chibani S, Laurent AD, Le Guennic B, Jacquemin D (2015) J Phys Chem A. PMID:25522826
Zakrzewska A, Zalesny R, Kolehmainen E, Osmialowski B, Jedrzejewska B, Agren H, Pietrzak M (2013) Dyes Pigm 99(3):957
Henary MM, Wu Y, Fahrni CJ (2004) Chem Eur J 10(12):3015
Wu Y, Peng X, Fan J, Gao S, Tian M, Zhao J, Sun S (2007) J Org Chem 72(1):62
Massue J, Ulrich G, Ziessel R (2013) Eur J Org Chem 2013(25):5701
Benelhadj K, Muzuzu W, Massue J, Retailleau P, Charaf-Eddin A, Laurent AD, Jacquemin D, Ulrich G, Ziessel R (2014) Chem Eur J 20:12843
Sobolewski AL, Domcke W (1999) Phys Chem Chem Phys 1:3065
Aquino AJA, Lischka H, Hattig C (2005) J Phys Chem A 109:3201
Aquino AJA, Plasser F, Barbatti M, Lischka H (2009) Croat Chem Acta 82:105
Barbatti M, Aquino AJA, Lischka H, Schriever C, Lochbrunner S, Riedle E (2009) Phys Chem Chem Phys 11:1406
Plasser F, Barbatti M, Aquino AJA, Lischka H (2009) J Phys Chem A 113(30):8490
Randino C, Ziolek M, Gelabert R, Organero JA, Gil M, Moreno M, Lluch JM, Douhal A (2011) Phys Chem Chem Phys 13:14960
Cui G, Lan Z, Thiel W (2012) J Am Chem Soc 134(3):1662
Xie L, Chen Y, Wu W, Guo H, Zhao J, Yu X (2012) Dyes Pigm 92(3):1361
Hayaki S, Kimura Y, Sato H (2013) J Phys Chem B 117(22):6759
Moreno M, Ortiz-Sanchez JM, Gelabert R, Lluch JM (2013) Phys Chem Chem Phys 15:20236
Padalkar VS, Ramasami P, Sekar N (2013) J Fluoresc 23(5):839
Phatangare KR, Gupta VD, Tathe AB, Padalkar VS, Patil VS, Ramasami P, Sekar N (2013) Tetrahedron 69(6):1767
Savarese M, Netti PA, Adamo C, Rega N, Ciofini I (2013) J Phys Chem B 117(50):16165
Savarese M, Netti PA, Rega N, Adamo C, Ciofini I (2014) Phys Chem Chem Phys 16:8661
Houari Y, Charaf-Eddin A, Laurent AD, Massue J, Ziessel R, Ulrich G, Jacquemin D (2014) Phys Chem Chem Phys 16:1319
Laurent AD, Houari Y, Carvalho PHPR, Neto BAD, Jacquemin D (2014) RSC Adv 4:14189
Hubin PO, Laurent AD, Vercauteren DP, Jacquemin D (2014) Phys Chem Chem Phys 16:25288
Wilbraham L, Savarese M, Rega N, Adamo C, Ciofini I (2015) J Phys Chem B 119:2459
Raucci U, Savarese M, Adamo C, Ciofini I, Rega N (2015) J Phys Chem B 119:2650
Houari Y, Chibani S, Jacquemin D, Laurent AD (2015) J Phys Chem B 119:2180
Riccardi D, Schaefer P, Yang Y, Yu H, Ghosh N, Prat-Resina X, Konig P, Li G, Xu D, Guo H, Elstner M, Cui Q (2006) J Phys Chem B 110(13):6458
Wanko M, Hoffmann M, Frähmcke J, Frauenheim T, Elstner M (2008) J Phys Chem B 112(37):11468
Konig C, Neugebauer J (2011) Phys Chem Chem Phys 13:10475
Curutchet C, Kongsted J, Munoz-Losa A, Hossein-Nejad H, Scholes GD, Mennucci B (2011) J Am Chem Soc 133:3078
Jacquemin D, Perpète EA, Laurent AD, Assfeld X, Adamo C (2009) Phys Chem Chem Phys 11:1258
Garcia G, Ciofini I, Fernández-Gómez M, Adamo C (2013) J Phys Chem Lett 4(8):1239
Masiello DJ, Schatz GC (2010) J Chem Phys 132:064102
Morton SM, Jensen L (2010) J Chem Phys 133:074103
Sanchez-Gonzalez A, Corni S, Mennucci B (2011) J Phys Chem C 115(13):5450
Onida G, Reining L, Rubio A (2002) Rev Mod Phys 74:601
Tilocca A, Fois E (2009) J Phys Chem C 113(20):8683
Labat F, Le Bahers T, Ciofini I, Adamo C (2012) Acc Chem Res 45(8):1268
Presti D, Labat F, Pedone A, Frisch MJ, Hratchian HP, Ciofini I, Menziani MC, Adamo C (2014) J Chem Theory Comput 10:5577
Gassensmith JJ, Arunkumar E, Barr L, Baumes JM, DiVittorio KM, Johnson JR, Noll BC, Smith BD (2007) J Am Chem Soc 129:15054
Odobel F, Le Pleux L, Pellegrin Y, Blart E (2010) Acc Chem Res 43:1063
Lin HC, Jin BY (2010) Materials 3(8):4214
Planells M, Pelleja L, Clifford JN, Pastore M, De Angelis F, Lopez N, Marder SR, Palomares E (2011) Energy Environ Sci 4:1820
Zhao Y, Liang W (2012) Chem Soc Rev 41:1075
Le Bahers T, Pauporté T, Lainé PP, Labat F, Adamo C, Ciofini I (2013) J Phys Chem Lett 4(6):1044
Kalyanasundaram K, Grätzel M (1998) Coord Chem Rev 177:347
Le Bahers T, Adamo C, Ciofini I (2011) J Chem Theory Comput 8:2498. Code available at Chimie Paristech, www.chimie-paristech.fr/labos/LECA/Research/site_msc/
Jacquemin D, Le Bahers T, Adamo C, Ciofini I (2012) Phys Chem Chem Phys 14:5383. Code available at Université de Nantes, http://www.sciences.univ-nantes.fr/CEISAM/erc/marches/. Accessed 1 May 2014
Guido CA, Cortona P, Mennucci B, Adamo C (2013) J Chem Theory Comput 9(7):3118
Etienne T, Assfeld X, Monari A (2014) J Chem Theory Comput 10(9):3906
Ciofini I, Le Bahers T, Adamo C, Odobel F, Jacquemin D (2012) J Phys Chem C 116:11946, erratum: ibidem 14736–14736
Acknowledgements
D.J. acknowledges the European Research Council (ERC) and the Région des Pays de la Loire for financial support in the framework of a Starting Grant (Marches – 278845) and a recrutement sur poste stratégique, respectively. The COST-CMTS Action CM1002: COnvergent Distributed Environment for Computational Spectroscopy (CODECS) and its members are acknowledged for many fruitful discussions.
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Jacquemin, D., Adamo, C. (2015). Computational Molecular Electronic Spectroscopy with TD-DFT. In: Ferré, N., Filatov, M., Huix-Rotllant, M. (eds) Density-Functional Methods for Excited States. Topics in Current Chemistry, vol 368. Springer, Cham. https://doi.org/10.1007/128_2015_638
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