Performance of conventional and range-separated hybrid density functionals in calculations of electronic circular dichroism spectra of transition metal complexes

Journal of Physical Chemistry A

Volumn 115, Issue 51, 2011, Pages 14677-14686

  Rudolph, Mark ^a   Autschbach, Jochen ^a  

^a UNIVERSITY AT BUFFALO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CD SPECTRA; DENSITY FUNCTIONALS; ELECTRONIC CIRCULAR DICHROISM; FUNCTIONALS; GAUGE-INCLUDING ATOMIC ORBITALS; HYBRID DENSITY; HYBRID FUNCTIONALS; MAGNETIC TRANSITIONS; ROTATORY STRENGTH; TEST CASE; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; VALENCE BASIS SETS;

DICHROISM; METAL COMPLEXES; QUANTUM CHEMISTRY; SEPARATION; TRANSITION METAL COMPOUNDS; TRANSITION METALS;

DENSITY FUNCTIONAL THEORY;

ORGANOMETALLIC COMPOUND; TRANSITION ELEMENT;

ARTICLE; CHEMISTRY; CIRCULAR DICHROISM; ELECTRON; QUANTUM THEORY;

CIRCULAR DICHROISM; ELECTRONS; ORGANOMETALLIC COMPOUNDS; QUANTUM THEORY; TRANSITION ELEMENTS;

EID: 84255176189     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp2093725     Document Type: Article

References (56)

1. Casida, M. E. J. Chem. Phys. 2005, 122, 054111-9
2. Dreuw, A.; Weisman, J. L.; Head-Gordon, M. J. Chem. Phys. 2003, 119, 2943-2946
3. Marques, M. A. L.; Ullrich, C. A.; Nogueira, F.; Rubio, A.; Burke, K.; Gross, E. K. U., Eds. Time-Dependent Density Functional Theory; Vol. 706 of Lecture Notes in Physics; Springer: Berlin, 2006.
4. Maitra, N. T.; Tempel, D. G. J. Chem. Phys. 2006, 125, 184111-16
5. Elliott, P.; Burke, K.; Furche, F. Excited states from time-dependent density functional theory. In Reviews of Computational Chemistry; Lipkowitz, K. B.; Cundari, T. R., Eds.; Wiley: Hoboken, NJ, 2009.
6. Peach, M. J. G.; Benfield, P.; Helgaker, T.; Tozer, D. J. J. Chem. Phys. 2008, 128, 044118
7. Stein, T.; Kronik, L.; Baer, R. J. Am. Chem. Soc. 2009, 131, 2818-2820
8. Autschbach, J. ChemPhysChem 2009, 10, 1-5
9. Tawada, Y.; Tsuneda, T.; Yanagisawa, S.; Yanai, T.; Hirao, K. J. Chem. Phys. 2004, 120, 8425-8433
10. Yanai, T.; Tew, D. P.; Handy, N. C. Chem. Phys. Lett. 2004, 393, 51-57
11. Tozer, D. J.; Handy, N. C. J. Chem. Phys. 1998, 109, 10180-10189
12. Schipper, P. R. T.; Gritsenko, O. V.; van Gisbergen, S. J. A.; Baerends, E. J. J. Chem. Phys. 2000, 112, 1344-1352
13. Peach, M. J. G.; Helgaker, T.; Salek, P.; Keal, T. W.; Lutnæs, O. B.; Tozer, D. J.; Handy, N. C. Phys. Chem. Chem. Phys. 2006, 8, 558-562
14. Livshits, E.; Baer, R. Phys. Chem. Chem. Phys. 2007, 9, 2932-2941
15. Jacquemin, D.; Perpete, E. A.; Scuseria, G. E.; Ciofini, I.; Adamo, C. J. Chem. Theory Comput. 2008, 4, 123-135
16. Wong, B. M.; Cordaro, J. G. J. Chem. Phys. 2008, 129, 214703(1)-214703(8)
17. Lange, A. W.; Rohrdanz, M. A.; Herbert, J. M. J. Phys. Chem. B 2008, 112, 6304-6308
18. Andzelm, J.; Rinderspacher, B. C.; Rawlett, A.; Dougherty, J.; Baer, R.; Govind, N. J. Chem. Theory Comput. 2009, 5, 2835-2846
19. Govind, N.; Valiev, M.; Jensen, L.; Kowalski, K. J. Phys. Chem. A 2009, 113, 6041-6043
20. Jensen, L.; Govind, N. J. Phys. Chem. A 2009, 113, 9761-9765
21. Minami, T.; Nakano, M.; Castet, F. J. Phys. Chem. Lett. 2011, 2, 1725-1730
22. Aragó, J.; Sancho-García, J. C.; Ortí, E.; Beljonne, D. J. Chem. Theory Comput. 2011, 7, 2068-2077
23. Kuritz, N.; Stein, T.; Baer, R.; Kronik, L. J. Chem. Theory Comput. 2011, 7, 2408-2415
24. Peach, M. J. G.; Cohen, A. J.; Tozer, D. J. Phys. Chem. Chem. Phys. 2006, 8, 4543-4549
25. Rohrdanz, M. A.; Herbert, J. M. J. Chem. Phys. 2008, 129, 034107(1)-034107(9)
26. Shcherbin, D.; Ruud, K. Chem. Phys. 2008, 349, 234-243
27. Baer, R.; Livshits, E.; Salzner, U. Annu. Rev. Phys. Chem. 2010, 61, 85-109
28. Rudolph, M.; Ziegler, T.; Autschbach, J. Chem. Phys. 2011, 391, 92-100
29. Autschbach, J. Coord. Chem. Rev. 2007, 251, 1796-1821
30. Autschbach, J. Calculating electronic optical activity of coordination compounds. In Comprehensive Inorganic Chemistry II; Poeppelmeier, K.; Reedijk, J., Eds.; Elsevier: Oxford, UK, Vol. 9; in press.
31. Le Guennic, B.; Hieringer, W.; Görling, A.; Autschbach, J. J. Phys. Chem. A 2005, 109, 4836-4846
32. Rudolph, M.; Autschbach, J. J. Phys. Chem. A 2011, 115, 2635-2649
33. Fan, J.; Autschbach, J.; Ziegler, T. Inorg. Chem. 2010, 49, 1355-1362
34. Grimme, S. Calculation of the Electronic Spectra of Large Molecules. In Reviews in Computational Chemistry; Lipkowitz, K. B.; Larter, R.; Cundari, T. R., Eds.; John Wiley & Sons, Inc.: Hoboken, 2004; Vol. 20.
35. Pritchard, B.; Autschbach, J. ChemPhysChem 2010, 11, 2409-2415
36. Autschbach, J.; Jorge, F. E.; Ziegler, T. Inorg. Chem. 2003, 42, 2867-2877
37. Dirac, P. A. M. Proc. R. Soc. (London) 1929, 123, 714-733
38. Slater, J. C. Phys. Rev. 1951, 81, 385-390
39. Vosko, S.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200-1211
40. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100
41. Perdew, J. P. Phys. Rev. B 1986, 77, 3865-3868
42. Perdew, J.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3686
43. Adamo, C.; Barone, V. J. Chem. Phys. 1999, 110, 6158-6170
44. Becke, A. D. J. Chem. Phys. 1993, 98, 1372-1380
45. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200-1211
46. Bylaska, E. J.; de Jong, W. A.; Govind, N.; Kowalski, K.; Straatsma, T. P.; Valiev, M.; van Dam, J. J.; Wang, D.; Apra, E.; Windus, T. L.; NWChem, A Computational Chemistry Package for Parallel Computers, Version 6.0 (2011 developer's version), Pacific Northwest National Laboratory, Richland, WA, 2011.
47. Autschbach, J. ChemPhysChem, 2011, in press. DOI: 10.1002/cphc.201100225.
48. Autschbach, J. Chirality 2009, 21, E116-E152
49. Rizzo, A.; Vahtras, O. J. Chem. Phys. 2011, 134, 244109
50. Rosa, A.; Ricciardi, G.; Gritsenko, O.; Baerends, E. J. Excitation energies of metal complexes with time-dependent density functional theory. In Principles and Applications of Density Functional Theory in Inorganic Chemistry I, Kaltsoyannis, N.; McGrady, J. E., Eds.; Springer: Heidelberg, 2004; Vol. 112.
51. Mason, S. F.; Seal, R. H. Mol. Phys. 1976, 31, 755-775
52. Kuroda, R.; Saito, Y. Circular Dichroism of Inorganic Complexes: Interpretation and Applications. In Circular Dichroism: Principles and Applications, 2nd ed.; Berova, N.; Nakanishi, K.; Woody, R. W., Eds.; VCH: New York, 2000.
53. Jensen, L.; Swart, M.; van Duijnen, P. T.; Autschbach, J. Int. J. Quantum Chem. 2006, 106, 2479-2488
54. Mason, S. F.; Peart, B. J. J. Chem. Soc., Dalton Trans. 1973, 9, 949-954
55. McCaffery, A. J.; Mason, S. F.; Ballard, R. E. J. Chem. Soc. 1965, 2883-2892
56. Srebro, M.; Govind, N.; de Jong, W.; Autschbach, J. J. Phys. Chem. A 2011, 115, 10930-10949