Failures of TDDFT in describing the lowest intramolecular charge-transfer excitation in para-nitroaniline

Molecular Physics

Volumn 111, Issue 9-11, 2013, Pages 1235-1248

  Eriksen, Janus J ^a   Sauer, Stephan P A ^a   Mikkelsen, Kurt V ^a   Christiansen, Ove ^b   Jensen, Hans Jørgen Aa ^c   Kongsted, Jacob ^c  

^a UNIVERSITY OF COPENHAGEN   (Denmark)

^b AARHUS UNIVERSITY   (Denmark)

^c UNIVERSITY OF SOUTHERN DENMARK   (Denmark)

Author keywords

CAM B3LYP; charge transfer excitation; lambda diagnostic; para nitroaniline; solvatochromic shift; Tamm Dancoff approximation; TDDFT; time dependent density functional theory

Indexed keywords

CAM-B3LYP; CHARGE-TRANSFER EXCITATIONS; LAMBDA DIAGNOSTIC; PARA-NITRO-ANILINE; SOLVATOCHROMIC SHIFTS; TAMM-DANCOFF APPROXIMATION; TDDFT; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; NITROANILINES;

CALCULATIONS; CAMS; CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; DIPOLE MOMENT; SOLVENTS;

EXCITED STATES;

EID: 84882456298     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2013.793841     Document Type: Article

References (70)

1. in het Panhuis, M., Munn, R. W., and, Popelier, P. L.A. 2004. J. Chem. Phys., 120: 11479
2. Molecular graphics and analyses were performed with the UCSF chimera package. chimera is developed by the Resource for Biocomputing, San Francisco, US: Visualization, and Informatics at the University of California. < http://www.cgl.ucsf.edu/chimera >
3. Pettersen, E. F., Goddard, T. D., Huang, C. C., Couch, G. S., Greenblatt, D. M., Meng, E. C., and, Ferrin, T. E. 2004. J. Comput. Chem., 25: 1605
4. Sok, S., Willow, S. Y., Zahariev, F., and, Gordon, M. S. 2011. J. Phys. Chem. A, 115: 9801
5. Kosenkov, D., and, Slipchenko, L. V. 2011. J. Phys. Chem. A, 115: 392
6. Fujisawa, T., Terazima, M., Kimura, Y., and, Maroncelli, M. 2006. Chem. Phys. Lett., 430: 303
7. Larsson, P. E., Kristensen, L. M., and, Mikkelsen, K. V. 1999. Int. J. Quantum. Chem., 75: 449
8. Sinha, H. K., and, Yates, K. 1991. J. Am. Chem. Soc., 113: 6062
9. Wang, C. K., Wang, Y. H., Su, Y., and, Luo, Y. 2003. J. Chem. Phys., 119: 4409
10. Cammi, R., Frediani, L., Mennucci, B., and, Ruud, K. 2003. J. Chem. Phys., 119: 5818
11. Ruud, K., Mennucci, B., Cammi, R., and, Frediani, L. 2004. J. Comput. Meth. Sci. Eng., 4: 381
12. Ferrighi, L., Frediani, L., and, Ruud, K. 2010. J. Chem. Phys., 132: 024107
13. Slipchenko, L. V. 2010. J. Phys. Chem. A, 114: 8824
14. Sneskov, K., Schwabe, T., Christiansen, O., and, Kongsted, J. 2011. Phys. Chem. Chem. Phys., 13: 18551
15. Eriksen, J. J., Sauer, S. P.A., Mikkelsen, K. V., Jensen, H. J.A., and, Kongsted, J. 2012. J. Comp. Chem., 33: 2012
16. Sneskov, K., Schwabe, T., Kongsted, J., and, Christiansen, O. 2011. J. Chem. Phys., 134: 104108
17. Nielsen, E. S., Jørgensen, P., and, Oddershede, J. 1980. J. Chem. Phys., 73: 6238
18. Packer, M. J., Dalskov, E. K., Enevoldsen, T., Jensen, H. J.A., and, Oddershede, J. 1996. J. Chem. Phys., 105: 5886
19. Bak, K. L., Koch, H., Oddershede, J., Christiansen, O., and, Sauer, S. P.A. 2000. J. Chem. Phys., 112: 4173
20. Nielsen, C. B., Sauer, S. P.A., and, Mikkelsen, K. V. 2003. J. Chem. Phys., 119: 3849
21. Olsen, J., Jørgensen, P., Helgaker, T., and, Oddershede, J. 2005. J. Phys. Chem. A, 109: 11618
22. Olsen, J. M., Aidas, K., and, Kongsted, J. 2010. J. Chem. Theory Comput., 6: 3721
23. Olsen, J. M.H., and, Kongsted, J. 2011. Adv. in Quant. Chem., 61: 107
24. Kongsted, J., Mikkelsen, A. Osted O., and, Christiansen, K. V. 2002. Mol. Phys., 100: 1813
25. Kongsted, J., Osted, A., Mikkelsen, K. V., and, Christiansen, O. 2003. J. Chem. Phys., 118: 1620
26. Møgelhøj, A., Aidas, K., Mikkelsen, K. V., Sauer, S. P.A., and, Kongsted, J. 2009. J. Chem. Phys., 130: 134508
27. Stone, A. J. 1996. The Theory of Intermolecular Forces, 1st ed., New York: Oxford University Press.
28. Buckingham, A. D. 1967. Adv. Chem. Phys., 12: 107
29. Tomasi, J., Mennucci, B., and, Cammi, R. 2005. Chem. Rev., 105: 2999
30. Schwabe, T., Olsen, J. M., Sneskov, K., Kongsted, J., and, Christiansen, O. 2011. J. Chem. Theory Comput, 7: 2209
31. Olsen, J., and, Jørgensen, P. 1985. J. Chem. Phys., 82: 3225
32. Olsen, J., Jørgensen, P., and, Yarkony, D. R. 1995. Modern Electronic Structure Theory, Vol. 2, 857 Singapore: World Scientific. Chap. 13
33. Christiansen, O., Jørgensen, P., and, Hättig, C. 1998. Int. J. Quantum. Chem., 68: 1
34. Sneskov, K., and, Christiansen, O. 2012. WIREs Comput. Mol. Sci., 2: 566
35. Yanai, T., Tew, D. P., and, Handy, N. C. 2004. Chem. Phys. Lett., 393: 51
36. Millefiori, S., Favini, G., Millefiori, A., and, Grasso, D. 1977. Spectrochim. Acta, 33A: 21
37. Thomsen, C. L., Thøgersen, J., and, Keiding, S. R. 1998. J. Phys. Chem. A, 102: 1062
38. Kovalenko, S. A., Schanz, R., Farztdinov, V. M., Hennig, H., and, Ernsting, N. P. 2000. Chem. Phys. Lett., 323: 312
39. Liptay, W., and, Sinanoglu, O. 1966. Modern Quantum Chemistry, Part II, New York: Academic Press. Chap. 5
40. Reichardt, C. 1996. Solvents and Solvent Effects in Organic Chemistry, 2nd ed., Weinheim, D: VCH.
41. McRae, E. G. 1957. J. Phys. Chem., 61: 562
42. Karelson, M. M., and, Zerner, M. C. 1992. J. Phys. Chem., 96: 6949
43. Cammi, R., Corni, S., Mennucci, B., and, Tomasi, J. 2005. J. Chem. Phys., 122: 104513
44. Onsager, L. 1936. J. Am. Chem. Soc., 58: 1486
45. Kirkwood, J. G. 1934. J. Chem. Phys., 2: 351
46. Kirkwood, J. G., and, Westbeimer, F. H. 1938. J. Chem. Phys., 6: 506
47. Wortmann, R., Krämer, P., Glania, C., Lebus, S., and, Detzer, N. 1993. Chem. Phys., 173: 99
48. Le Bahers, T., Adamo, C., and, Ciofini, I. 2011. J. Chem. Theory Comput., 7: 2498
49. Dreuw, A., and, Head-Gordon, M. 2004. J. Am. Chem. Soc., 126: 4007
50. Dreuw, A., and, Head-Gordon, M. 2005. Chem. Rev., 105: 4009
51. Chantzis, A., Very, T., Monari, A., and, Assfeld, X. 2012. J. Chem. Theory Comput., 8: 1536
52. Hehre, W. J., Ditchfield, R., and, Pople, J. A. 1972. J. Chem. Phys., 56: 2257
53. Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., Gordon, M. S., DeFrees, D. J., and, Pople, J. A. 1982. J. Chem. Phys., 77: 3654
54. Frisch, M. J., Pople, J. A., and, Binkley, J. S. 1984. J. Chem. Phys., 80: 3265
55. DALTON. 2011. a Molecular Electronic Structure Program, Release Dalton2011. < http://www.daltonprogram.org/www/description.html >
56. Salek, P., Vahtras, O., Helgaker, T., and, Ågren, H. 2002. J. Chem. Phys., 117: 9630
57. Christiansen, O., Halkier, A., Koch, H., Jørgensen, P., and, Helgaker, T. 1998. J. Chem. Phys., 108: 2801
58. Dunning, T. H. Jr. 1989. J. Chem. Phys., 90: 1007
59. Wilson, A. K., van Mourik, T., and, Dunning, T. H. 1996. J. Mol. Struct., 388: 339
60. Dunning, T. H. Jr, Peterson, K. A., and, Wilson, A. K. 2001. J. Chem. Phys., 114: 9244
61. Kendall, R. A., Dunning, T. H. Jr, and, Harrison, R. J. 1992. J. Chem. Phys., 96: 6796
62. Peach, M. J.G., and, Tozer, D. J. 2012. J. Phys. Chem. A, 116: 9783
63. Stephens, P. J., Devlin, F. J., Chabalowski, C. F., and, Frisch, M. J. 1994. Phys. Chem., 98: 11623
64. Becke, A. D. 1993. J. Chem. Phys., 98: 1372
65. Becke, A. D. 1993. J. Chem. Phys., 98: 5648
66. Peach, M. J.G., Benfield, P., Helgaker, T., and, Tozer, D. J. 2008. J. Chem. Phys., 128: 044118
67. Dreuw, A., Weisman, J. L., and, Head-Gordon, M. 2003. J. Chem. Phys., 119: 2943
68. LSDALTON. 2011. a Linear Scaling Molecular Electronic Structure Program, Release Dalton2011. < http://www.daltonprogram.org/www/description.html >
69. Taylor, J. C. 1954. Phys. Rev., 95: 1313
70. Hirata, S., and, Head-Gordon, M. 1999. Chem. Phys. Lett., 314: 291