Assessment of charge-transfer excitations with time-dependent, range-separated density functional theory based on long-range MP2 and multiconfigurational self-consistent field wave functions

Journal of Chemical Physics

Volumn 139, Issue 18, 2013, Pages

  Hedegård, Erik Donovan ^a   Heiden, Frank ^a   Knecht, Stefan ^a,b   Fromager, Emmanuel ^c   Jensen, Hans Jørgen Aagaard ^a  

^a UNIVERSITY OF SOUTHERN DENMARK   (Denmark)

^b ETH ZURICH   (Switzerland)

^c UNIVERSITÉ DE STRASBOURG   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ADIABATIC APPROXIMATIONS; CHARGE-TRANSFER EXCITATIONS; LOW-LYING SINGLETS; MULTICONFIGURATIONAL SELF-CONSISTENT FIELDS; PROOF OF PRINCIPLES; SELF-CONSISTENT FIELD; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; WAVE FUNCTION THEORY;

CAMS; CHARGE TRANSFER; CHROMOPHORES; DENSITY FUNCTIONAL THEORY; EXCITATION ENERGY; EXCITED STATES; MOLECULES;

WAVE FUNCTIONS;

PROTEIN; SOLVENT;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; QUANTUM THEORY; TIME;

MOLECULAR STRUCTURE; PROTEINS; QUANTUM THEORY; SOLVENTS; TIME FACTORS;

EID: 84903363912     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4826533     Document Type: Article

References (79)

1. M. Grätzel, Acc. Chem. Res. 14, 376-384 (1981). 10.1021/ar00072a003
2. D. Gust, T. A. Moore, and A. L. Moore, Acc. Chem. Res. 42, 1890-1998 (2009). 10.1021/ar900209b
3. E. Runge and E. K. U. Gross, Phys. Rev. Lett. 52, 997-1000 (1984). 10.1103/PhysRevLett.52.997
4. M. A. L. Marques and E. K. U. Gross, Annu. Rev. Phys. Chem. 55, 427-455 (2004). 10.1146/annurev.physchem.55.091602.094449
5. M. Casida and M. Huix-Rotllant, Annu. Rev. Phys. Chem. 63, 287-323 (2012). 10.1146/annurev-physchem-032511-143803
6. D. J. Tozer, R. D. Amos, N. C. Handy, B. Roos, and L. Serrano-Andrés, Mol. Phys. 97, 859-868 (1999). 10.1080/00268979909482888
7. M.-S. Liao, Y. Lu, and S. Scheiner, J. Comput. Chem. 24, 623-631 (2003). 10.1002/jcc.10226
8. E. Fabiano, F. Della Sala, G. Barbarella, S. Lattante, M. Anni, G. Sotgiu, C. Hättig, R. Cingolani, and G. Gigli, J. Phys. Chem. B 110, 18651-18660 (2006). 10.1021/jp062890w
9. E. Perpète, J. Preat, J.-M. André, and D. Jacquemin, J. Phys. Chem. A 110, 5629-5635 (2006). 10.1021/jp060069e
10. M. A. Casida, F. Gutierrez, J. Guan, F.-X. Gadea, D. Salahub, and J.-P. Daudey, J. Chem. Phys. 113, 7062-7071 (2000). 10.1063/1.1313558
11. A. Dreuw and M. Head-Gordon, J. Am. Chem. Soc. 126, 4007-4016 (2004). 10.1021/ja039556n
12. O. A. Vydrov and G. E. Scuseria, J. Chem. Phys. 125, 234109 (2006). 10.1063/1.2409292
13. M. A. Rohrdanz, K. M. Martins, and J. M. Herbert, J. Chem. Phys. 130, 054112 (2009). 10.1063/1.3073302
14. R. Baer, E. Livshits, and U. Salzner, Annu Rev. Phys. Chem. 61, 85-109 (2010). 10.1146/annurev.physchem.012809.103321
15. T. Yanai, D. P. Tew, and N. C. Handy, Chem. Phys. Lett. 393, 51-57 (2004). 10.1016/j.cplett.2004.06.011
16. N. T. Maitra, F. Zhang, R. J. Cave, and K. Burke, J. Chem. Phys. 120, 5932-5937 (2004). 10.1063/1.1651060
17. J. Neugebauer, E. J. Baerends, and M. Nooijen, J. Chem. Phys. 121, 6155-6166 (2004). 10.1063/1.1785775
18. P. Elliot, S. Goldson, C. Canahui, and N. T. Maitra, Chem. Phys. 391, 110-119 (2011). 10.1016/j.chemphys.2011.03.020
19. K. Burke, J. Chem. Phys. 136, 150901 (2012). 10.1063/1.4704546
20. K. Andersson, P.-Å. Malmqvist, B. O. Roos, A. J. Sadlev, and K. Wolinski, J. Phys. Chem. 94, 5483-5488 (1990). 10.1021/j100377a012
21. K. Andersson, P.-Å. Malmqvist, and B. O. Roos, J. Chem. Phys. 96, 1218-1226 (1992). 10.1063/1.462209
22. C. Angeli, R. Cimiraglia, S. Evangelisti, T. Leininger, and J.-P. Malrieu, J. Chem. Phys. 114, 10252-10264 (2001). 10.1063/1.1361246
23. S. Grimme and M. Waletzke, J. Chem. Phys. 111, 5645-5655 (1999). 10.1063/1.479866
24. C. M. Marian and N. Gilka, J. Chem. Theory Comput. 4, 1501-1515 (2008). 10.1021/ct8001738
25. Y. Shao, M. Head-Gordon, and A. I. Krylov, J. Chem. Phys. 118, 4807-4818 (2003). 10.1063/1.1545679
26. F. Wang and T. Ziegler, J. Chem. Phys. 121, 12191-12196 (2004). 10.1063/1.1821494
27. F. Wang and T. Ziegler, J. Chem. Phys. 122, 074109 (2005). 10.1063/1.1844299
28. Z. Rinkevicius, O. Vahtras, and H. Ågren, J. Chem. Phys. 133, 114104 (2010). 10.1063/1.3479401
29. R. J. Cave, F. Zhang, N. T. Maitra, and K. Burke, Chem. Phys. Lett. 389, 39-42 (2004). 10.1016/j.cplett.2004.03.051
30. F. Zhang and K. Burke, Phys. Rev. A 69, 052510 (2004). 10.1103/PhysRevA.69.052510
31. M. Huix-Rotllant, A. Ipatov, A. Rubio, and M. Casida, Chem. Phys. 391, 120-129 (2011). 10.1016/j.chemphys.2011.03.019
32. J. G. Ángyán, I. C. Gerber, A. Savin, and J. Toulouse, Phys. Rev. A 72, 012510 (2005). 10.1103/PhysRevA.72.012510
33. E. Fromager and H. J. Aa. Jensen, Phys. Rev. A 78, 022504 (2008). 10.1103/PhysRevA.78.022504
34. T. Leininger, H. Stoll, H.-J. Werner, and A. Savin, Chem. Phys. Lett. 275, 151 (1997). 10.1016/S0009-2614(97)00758-6
35. E. Goll, H.-J. Werner, and H. Stoll, Phys. Chem. Chem. Phys. 7, 3917-3923 (2005). 10.1039/b509242f
36. E. Fromager, J. Toulouse, and H. J. Aa. Jensen, J. Chem. Phys. 126, 074111 (2007). 10.1063/1.2566459
37. E. Fromager, F. Réal, P. Wåhlin, U. Wahlgren, and H. J. Aa. Jensen, J. Chem. Phys. 131, 054107 (2009). 10.1063/1.3187032
38. E. Fromager, R. Cimiraglia, and H. J. Aa. Jensen, Phys. Rev. A 81, 024502 (2010). 10.1103/PhysRevA.81.024502
39. K. Pernal, J. Chem. Phys. 136, 184105 (2012). 10.1063/1.4712019
40. E. Fromager, S. Knecht, and H. J. Aa. Jensen, J. Chem. Phys. 138, 084101 (2013). 10.1063/1.4792199
41. E. Rebolini, A. Savin, and J. Toulouse, Mol. Phys. 111 (9-11), 1219-1234 (2013). 10.1080/00268976.2013.794313
42. N. Ferré and M. Olivucci, J. Am. Chem. Soc. 125 (23), 6868-6869 (2003). 10.1021/ja035087d
43. A. Savin, Recent Developments and Applications of Modern Density Functional Theory (Elsevier, Amsterdam, 1996), p. 327.
44. J. Toulouse, F. Colonna, and A. Savin, Phys. Rev. A 70, 062505 (2004). 10.1103/PhysRevA.70.062505
45. O. Christiansen, P. Jørgensen, and C. Hättig, Int. J. Quantum Chem. 68, 1-52 (1998). 10.1002/(SICI)1097-461X(1998)68:1<1::AID-QUA1>3.0. CO;2-Z
46. J. Olsen and P. Jørgensen, J. Chem. Phys. 82, 3235-3264 (1985). 10.1063/1.448223
47. T. Saue and H. J. Aa. Jensen, J. Chem. Phys. 118, 522-536 (2003). 10.1063/1.1522407
48. J. Oddershede, P. Jørgensen, and D. L. Yeager, Comput. Phys. Rep. 2, 33-92 (1984). 10.1016/0167-7977(84)90003-0
49. M. J. Packer, E. K. Dalskov, T. Enevoldsen, H. J. Aa. Jensen, and J. Oddershede, J. Chem. Phys. 105, 5886-5900 (1996). 10.1063/1.472430
50. E. Fromager and H. J. Aa. Jensen, J. Chem. Phys. 135, 034116 (2011). 10.1063/1.3611053
51. M. J. Peach, P. Benfield, T. Helgaker, and D. J. Tozer, J. Chem. Phys. 128, 044118 (2008). 10.1063/1.2831900
52. X. Xu, Z. Cao, and Q. Zhang, J. Phys. Chem. A 110, 1740-1748 (2006). 10.1021/jp055695a
53. B. Proppe, M. Merchán, and L. Serrano-Andrés, J. Phys. Chem. A 104, 1608-1616 (2000). 10.1021/jp993627g
54. L. Serrano-Andrés and M. P. Fülscher, J. Am. Chem. Soc. 120, 10912-10920 (1998). 10.1021/ja981148+
55. C. Bulliard, M. Allan, G. Wirtz, E. Haselbach, K. Zachariasse, N. Detzer, and S. Grimme, J. Phys. Chem. A 103, 7766-7772 (1999). 10.1021/jp990922s
56. D. Rappoport and F. Furche, J. Am. Chem. Soc. 126 (4), 1277-1284 (2004). 10.1021/ja037806u
57. L. Serrano-Andreés, M. Merchán, B. O. Roos, and R. Lindh, J. Am. Chem. Soc. 117, 3189-3204 (1995). 10.1021/ja00116a024
58. T. H. Dunning Jr., J. Chem. Phys. 90, 1007-1023 (1989). 10.1063/1.456153
59. K. Sneskov, J. M. H. Olsen, T. Schwabe, C. Hättig, O. Christiansen, and J. Kongsted, Phys. Chem. Chem. Phys. 15, 7567-7576 (2013). 10.1039/c3cp44350g
60. DALTON, a molecular electronic structure program, release dalton2011 (2011), see http://daltonprogram.org/, development version (2011).
61. See supplementary material at http://dx.doi.org/10.1063/1.4826533 E-JCPSA6-139-018341 for a full table of TD-MC-srPBE excitation energies, including all used reference values. It also contains MP2 and MP2-srPBE occupation numbers for the used test set.
62. C. Jamorski, J. B. Foresman, C. Thilgen, and H.-P. Lüthi, J. Chem. Phys. 116, 8761-8771 (2002). 10.1063/1.1465404
63. M. Schreiber, M. R. Silva-Junior, S. P. A. Sauer, and W. Thiel, J. Chem. Phys. 128, 134110 (2008). 10.1063/1.2889385
64. M. R. Silva-Junior, M. Schreiber, S. P. A. Sauer, and W. Thiel, J. Chem. Phys. 129, 104103 (2008). 10.1063/1.2973541
65. E. Pastorczak, N. I. Gidopoulos, and K. Pernal, Phys. Rev. A 87, 062501 (2013). 10.1103/PhysRevA.87.062501
66. O. Franck and E. Fromager, " Generalized adiabatic connection in ensemble density-functional theory for excited states: Example of the H2 molecule.," Mol. Phys. (published online). 10.1080/00268976.2013.858191
67. M. E. Casida, C. Jamorski, K. C. Casida, and D. R. Salahub, J. Chem. Phys. 108, 4439-4449 (1998). 10.1063/1.475855
68. E. Livshits and R. Baer, Phys. Chem. Chem. Phys. 9, 2932-2941 (2007). 10.1039/b617919c
69. E. Livshits and R. Baer, J. Phys. Chem. A 112, 12789-12791 (2008). 10.1021/jp803606n
70. T. Stein, L. Kronik, and R. Baer, J. Am. Chem. Soc. 131, 2818-2820 (2009). 10.1021/ja8087482
71. R. R. Birge and C.-F. Zhang, J. Chem. Phys. 92, 7178-7195 (1990). 10.1063/1.458206
72. L. H. Andersen, I. B. Nielsen, M. B. Kristensen, M. O. A. El Ghazaly, S. Haacke, M. B. Nielsen, and M. Å. Petersen, J. Am. Chem. Soc. 127, 12347-12350 (2005). 10.1021/ja051638j
73. I. B. Nielsen, L. Lammich, and L. H. Andersen, Phys. Rev. Lett. 96, 018304 (2006). 10.1103/PhysRevLett.96.018304
74. A. Cembran, R. Gonzalés-Luque, P. Altoé, M. Merchán, F. Bernardi, M. Olivucci, and M. Garavelli, J. Phys. Chem. A. 109, 6597-6605 (2005). 10.1021/jp052068c
75. A. Altun, S. Yokoyama, and K. Morokuma, J. Phys. Chem. B 112, 16883-16890 (2008). 10.1021/jp807172h
76. T. Vreven and K. Morokuma, Theor. Chem. Acc. 109, 125-132 (2003). 10.1007/s00214-002-0418-y
77. P. Söderhjelm, C. Husberg, A. Strambi, M. Olivucci, and U. Ryde, J. Chem. Theory Comput. 5, 649-658 (2009). 10.1021/ct800459t
78. J. M. Olsen, K. Aidas, and J. Kongsted, J. Chem. Theory Comput. 6, 3721-3734 (2010). 10.1021/ct1003803
79. J. M. Olsen and J. Kongsted, Adv. Quantum Chem. 61, 107-143 (2011). 10.1016/B978-0-12-386013-2.00003-6