of the adiabatic approximation to TD-DFT is its exacerbated dependency on the
selected XCF. Nevertheless, the know-how is actually so great in this field that one
can often easily select an adequate functional for the molecule and state considered.
In the following years, it should become a common approach to combine TD-DFT
geometries and vibrational frequencies to wavefunction vertical excitation energies
so as to improve the accuracy of the final results and decrease the functional
dependency. At the same time, the focus moves from the “static” spectral properties
to “dynamic” excited-state reactions (proton-transfer, energy transfer
photochromism. . .).
Acknowledgements D.J. acknowledges the European Research Council (ERC) and the Re ´gion
des Pays de la Loire for financial support in the framework of a Starting Grant (Marches – 278845)
and a recrutement sur poste strate ´gique, respectively. The COST-CMTS Action CM1002: COnvergent Distributed Environment for Computational Spectroscopy (CODECS) and its members
are acknowledged for many fruitful discussions.
References
1. Runge E, Gross EKU (1984) Phys Rev Lett 52:997
2. 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
3. Dreuw A, Head-Gordon M (2005) Chem Rev 105:4009
4. Ullrich C (2012) Time-dependent density-functional theory: concepts and applications.
Oxford Graduate Texts (Oxford University Press), New York
5. Casida ME, Huix-Rotllant M (2012) Annu Rev Phys Chem 63:287
6. Laurent AD, Adamo C, Jacquemin D (2014) Phys Chem Chem Phys 16(28):14334
7. Dierksen M, Grimme S (2004) J Phys Chem A 108:10225
8. Fortrie R, Chermette H (2007) J Chem Theory Comput 3:852
9. Santoro F, Lami A, Improta R, Bloino J, Barone V (2008) J Chem Phys 128:224311
10. Guthmuller J, Zutterman F, Champagne B (2008) J Chem Theory Comput 4(2):2094
11. Peltier C, Laine PP, Scalmani G, Frisch MJ, Adamo C, Ciofini I (2009) J Mol Struct
(THEOCHEM) 914:94
12. Improta R, Santoro F, Barone V, Lami A (2009) J Phys Chem A 113(52):15346
13. Goerigk L, Grimme S (2010) J Chem Phys 132:184103
14. Lopez GV, Chang CH, Johnson PM, Hall GE, Sears TJ, Markiewicz B, Milan M, Teslja A
(2012) J Phys Chem A 116(25):6750
15. Jacquemin D, Planchat A, Adamo C, Mennucci B (2012) J Chem Theory Comput 8:2359
16. Charaf-Eddin A, Planchat A, Mennucci B, Adamo C, Jacquemin D (2013) J Chem Theory
Comput 9:2749
17. Winter NOC, Graf NK, Leutwyler S, Hattig C (2013) Phys Chem Chem Phys 15:6623
18. van Caillie C, Amos RD (1999) Chem Phys Lett 308:249
19. Furche F, Ahlrichs R (2002) J Chem Phys 117:7433
20. Scalmani G, Frisch MJ, Mennucci B, Tomasi J, Cammi R, Barone V (2006) J Chem Phys
124:094107
21. 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
22. Liu J, Liang WZ (2011) J Chem Phys 135(18):184111
Computational Molecular Electronic Spectroscopy with TD-DFT
371
selected XCF. Nevertheless, the know-how is actually so great in this field that one
can often easily select an adequate functional for the molecule and state considered.
In the following years, it should become a common approach to combine TD-DFT
geometries and vibrational frequencies to wavefunction vertical excitation energies
so as to improve the accuracy of the final results and decrease the functional
dependency. At the same time, the focus moves from the “static” spectral properties
to “dynamic” excited-state reactions (proton-transfer, energy transfer
photochromism. . .).
Acknowledgements D.J. acknowledges the European Research Council (ERC) and the Re ´gion
des Pays de la Loire for financial support in the framework of a Starting Grant (Marches – 278845)
and a recrutement sur poste strate ´gique, respectively. The COST-CMTS Action CM1002: COnvergent Distributed Environment for Computational Spectroscopy (CODECS) and its members
are acknowledged for many fruitful discussions.
References
1. Runge E, Gross EKU (1984) Phys Rev Lett 52:997
2. 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
3. Dreuw A, Head-Gordon M (2005) Chem Rev 105:4009
4. Ullrich C (2012) Time-dependent density-functional theory: concepts and applications.
Oxford Graduate Texts (Oxford University Press), New York
5. Casida ME, Huix-Rotllant M (2012) Annu Rev Phys Chem 63:287
6. Laurent AD, Adamo C, Jacquemin D (2014) Phys Chem Chem Phys 16(28):14334
7. Dierksen M, Grimme S (2004) J Phys Chem A 108:10225
8. Fortrie R, Chermette H (2007) J Chem Theory Comput 3:852
9. Santoro F, Lami A, Improta R, Bloino J, Barone V (2008) J Chem Phys 128:224311
10. Guthmuller J, Zutterman F, Champagne B (2008) J Chem Theory Comput 4(2):2094
11. Peltier C, Laine PP, Scalmani G, Frisch MJ, Adamo C, Ciofini I (2009) J Mol Struct
(THEOCHEM) 914:94
12. Improta R, Santoro F, Barone V, Lami A (2009) J Phys Chem A 113(52):15346
13. Goerigk L, Grimme S (2010) J Chem Phys 132:184103
14. Lopez GV, Chang CH, Johnson PM, Hall GE, Sears TJ, Markiewicz B, Milan M, Teslja A
(2012) J Phys Chem A 116(25):6750
15. Jacquemin D, Planchat A, Adamo C, Mennucci B (2012) J Chem Theory Comput 8:2359
16. Charaf-Eddin A, Planchat A, Mennucci B, Adamo C, Jacquemin D (2013) J Chem Theory
Comput 9:2749
17. Winter NOC, Graf NK, Leutwyler S, Hattig C (2013) Phys Chem Chem Phys 15:6623
18. van Caillie C, Amos RD (1999) Chem Phys Lett 308:249
19. Furche F, Ahlrichs R (2002) J Chem Phys 117:7433
20. Scalmani G, Frisch MJ, Mennucci B, Tomasi J, Cammi R, Barone V (2006) J Chem Phys
124:094107
21. 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
22. Liu J, Liang WZ (2011) J Chem Phys 135(18):184111
Computational Molecular Electronic Spectroscopy with TD-DFT
371