22. Lange, A., Herbert, J.M.: Simple methods to reduce charge-transfer contamination in timedependent density-functional calculations of clusters and liquids. J. Chem. Theory Comput. 3
(5), 1680–1690 (2007)
23. Wanko, M., Garcı ´a-Risuen ˜o, P., Rubio, A.: Excited states of the green fluorescent protein
chromophore: performance of ab initio and semi-empirical methods. Phys. Status Solidi B
249(2), 392–400 (2012)
24. Wiggins, P., Williams, J.A.G., Tozer, D.J.: Excited state surfaces in density functional theory:
a new twist on an old problem. J. Chem. Phys. 131(9), 091101–091104 (2009)
25. Peach, M.J.G., Sueur, C.R.L., Ruud, K., Guillaume, M., Tozer, D.J.: TDDFT diagnostic
testing and functional assessment for triazene chromophores. Phys. Chem. Chem. Phys. 11
(22), 4465–4470 (2009)
26. Leininger, T., Stoll, H., Werner, H.J., Savin, A.: Combining long-range configuration interaction with short-range density functionals. Chem. Phys. Lett. 275(3–4), 151–160 (1997)
27. Yanai, T., Tew, D.P., Handy, N.C.: A new hybrid exchange-correlation functional using the
Coulomb-attenuating method (CAM-B3LYP). Chem. Phys. Lett. 393, 51–57 (2004)
28. Tawada, Y., Tsuneda, T., Yanagisawa, S., Yanai, T., Hirao, K.: A long-range-corrected timedependent density functional theory. J. Chem. Phys. 120(18), 8425–8433 (2004)
29. Jacquemin, D., Perpete, E.A., Scalmani, G., Frisch, M.J., Kobayashi, R., Adamo, C.: Assessment of the efficiency of long-range corrected functionals for some properties of large
compounds. J. Chem. Phys. 126(14), 144105 (2007)
30. Peverati, R., Truhlar, D.G.: Performance of the M11 and M11-L density functionals for
calculations of electronic excitation energies by adiabatic time-dependent density functional
theory. Phys. Chem. Chem. Phys. 14(32), 11363–11370 (2012)
31. Tsai, C.W., Su, Y.C., Li, G.D., Chai, J.D.: Assessment of density functional methods with
correct asymptotic behavior. Phys. Chem. Chem. Phys. 15(21), 8352–8361 (2013)
32. Christiansen, O., Koch, H., Jorgensen, P.: The 2nd-order approximate coupled-cluster singles
and doubles model CC2. Chem. Phys. Lett. 243(5–6), 409–418 (1995)
33. Schreiber, M., Silva-Junior, M.R., Sauer, S.P.A., Thiel, W.: Benchmarks for electronically
excited states: CASPT2, CC2, CCSD, and CC3. J. Chem. Phys. 128(13), 134110 (2008)
34. Ha ¨ttig, C., Kohn, A.: Transition moments and excited-state first-order properties in the
coupled-cluster model CC2 using the resolution-of-the-identity approximation. J. Chem.
Phys. 117(15), 6939–6951 (2002)
35. Szalay, P.G., Watson, T., Perera, A., Lotrich, V.F., Bartlett, R.J.: Benchmark studies on the
building blocks of DNA. I. Superiority of coupled cluster methods in describing the excited
states of nucleobases in the Franck-Condon region. J. Phys. Chem. A 116(25), 6702–6710
(2012)
36. Winter, N.O.C., Graf, N.K., Leutwyler, S., Hattig, C.: Benchmarks for 0-0 transitions of
aromatic organic molecules: DFT/B3LYP, ADC(2), CC2, SOS-CC2 and SCS-CC2 compared
to high-resolution gas-phase data. Phys. Chem. Chem. Phys. 15(18), 6623–6630 (2013)
37. Ko ¨hn, A.: Can coupled-cluster theory treat conical intersections? J. Chem. Phys. 127(4),
044105 (2007)
38. Langhoff, S.R., Davidson, E.R.: Configuration interaction calculations on the nitrogen
molecule. Int. J. Quantum Chem. 8(1), 61–72 (1974)
39. Finley, J., Malmqvist, P.A., Roos, B.O., Serrano-Andres, L.: The multi-state CASPT2
method. Chem. Phys. Lett. 288(2–4), 299–306 (1998)
40. Filippi, C., Zaccheddu, M., Buda, F.: Absorption spectrum of the green fluorescent protein
chromophore: a difficult case for ab initio methods? J. Chem. Theory Comput. 5(8),
2074–2087 (2009)
41. Ghigo, G., Roos, B.O., Malmqvist, P.A.: A modified definition of the zeroth-order hamiltonian in multiconfigurational perturbation theory (caspt2). Chem. Phys. Lett. 396(1–3),
142–149 (2004)
60
M. Wanko and A. Rubio
(5), 1680–1690 (2007)
23. Wanko, M., Garcı ´a-Risuen ˜o, P., Rubio, A.: Excited states of the green fluorescent protein
chromophore: performance of ab initio and semi-empirical methods. Phys. Status Solidi B
249(2), 392–400 (2012)
24. Wiggins, P., Williams, J.A.G., Tozer, D.J.: Excited state surfaces in density functional theory:
a new twist on an old problem. J. Chem. Phys. 131(9), 091101–091104 (2009)
25. Peach, M.J.G., Sueur, C.R.L., Ruud, K., Guillaume, M., Tozer, D.J.: TDDFT diagnostic
testing and functional assessment for triazene chromophores. Phys. Chem. Chem. Phys. 11
(22), 4465–4470 (2009)
26. Leininger, T., Stoll, H., Werner, H.J., Savin, A.: Combining long-range configuration interaction with short-range density functionals. Chem. Phys. Lett. 275(3–4), 151–160 (1997)
27. Yanai, T., Tew, D.P., Handy, N.C.: A new hybrid exchange-correlation functional using the
Coulomb-attenuating method (CAM-B3LYP). Chem. Phys. Lett. 393, 51–57 (2004)
28. Tawada, Y., Tsuneda, T., Yanagisawa, S., Yanai, T., Hirao, K.: A long-range-corrected timedependent density functional theory. J. Chem. Phys. 120(18), 8425–8433 (2004)
29. Jacquemin, D., Perpete, E.A., Scalmani, G., Frisch, M.J., Kobayashi, R., Adamo, C.: Assessment of the efficiency of long-range corrected functionals for some properties of large
compounds. J. Chem. Phys. 126(14), 144105 (2007)
30. Peverati, R., Truhlar, D.G.: Performance of the M11 and M11-L density functionals for
calculations of electronic excitation energies by adiabatic time-dependent density functional
theory. Phys. Chem. Chem. Phys. 14(32), 11363–11370 (2012)
31. Tsai, C.W., Su, Y.C., Li, G.D., Chai, J.D.: Assessment of density functional methods with
correct asymptotic behavior. Phys. Chem. Chem. Phys. 15(21), 8352–8361 (2013)
32. Christiansen, O., Koch, H., Jorgensen, P.: The 2nd-order approximate coupled-cluster singles
and doubles model CC2. Chem. Phys. Lett. 243(5–6), 409–418 (1995)
33. Schreiber, M., Silva-Junior, M.R., Sauer, S.P.A., Thiel, W.: Benchmarks for electronically
excited states: CASPT2, CC2, CCSD, and CC3. J. Chem. Phys. 128(13), 134110 (2008)
34. Ha ¨ttig, C., Kohn, A.: Transition moments and excited-state first-order properties in the
coupled-cluster model CC2 using the resolution-of-the-identity approximation. J. Chem.
Phys. 117(15), 6939–6951 (2002)
35. Szalay, P.G., Watson, T., Perera, A., Lotrich, V.F., Bartlett, R.J.: Benchmark studies on the
building blocks of DNA. I. Superiority of coupled cluster methods in describing the excited
states of nucleobases in the Franck-Condon region. J. Phys. Chem. A 116(25), 6702–6710
(2012)
36. Winter, N.O.C., Graf, N.K., Leutwyler, S., Hattig, C.: Benchmarks for 0-0 transitions of
aromatic organic molecules: DFT/B3LYP, ADC(2), CC2, SOS-CC2 and SCS-CC2 compared
to high-resolution gas-phase data. Phys. Chem. Chem. Phys. 15(18), 6623–6630 (2013)
37. Ko ¨hn, A.: Can coupled-cluster theory treat conical intersections? J. Chem. Phys. 127(4),
044105 (2007)
38. Langhoff, S.R., Davidson, E.R.: Configuration interaction calculations on the nitrogen
molecule. Int. J. Quantum Chem. 8(1), 61–72 (1974)
39. Finley, J., Malmqvist, P.A., Roos, B.O., Serrano-Andres, L.: The multi-state CASPT2
method. Chem. Phys. Lett. 288(2–4), 299–306 (1998)
40. Filippi, C., Zaccheddu, M., Buda, F.: Absorption spectrum of the green fluorescent protein
chromophore: a difficult case for ab initio methods? J. Chem. Theory Comput. 5(8),
2074–2087 (2009)
41. Ghigo, G., Roos, B.O., Malmqvist, P.A.: A modified definition of the zeroth-order hamiltonian in multiconfigurational perturbation theory (caspt2). Chem. Phys. Lett. 396(1–3),
142–149 (2004)
60
M. Wanko and A. Rubio