Abstract
A brief review of quantum-chemical methods applied to describe excited states of organic molecules is presented. The main emphasis is put on advantages and disadvantages of widely used computational techniques. A brief summary of the performance of such methods and practical recommendations on their use is included.
Similar content being viewed by others
References
Dreuw, A. and Head-Gordon, M., Chem. Rev., 2005, vol. 105, p. 4009.
Serrano-Andres, L. and Merchan, M., J. Mol. Struct. (Theochem), 2005, vol. 729, p. 99.
Kutzelnigg, W., Ibid., 1988, vol. 181, p. 33.
Foresman, J.B., Head-Gordon, M., Pople, J.A., and Frisch, M.J., J. Phys. Chem., 1992, vol. 96, p. 135.
Head-Gordon, M., Rico, R.J., Oumi, M., and Lee, T., J. Chem. Phys. Lett., 1994, vol. 219, p. 21.
Head-Gordon, M., Grana, A.M., Maurice, D., and White, C.A., J. Phys. Chem., 1995, vol. 99, p. 14261.
Stratmann, R.E., Scuseria, G.E., and Frisch, M.J., J. Chem. Phys., 1998, vol. 109, p. 8218.
Shukla, M.K. and Mishra, P.C., Chem. Phys., 1999, vol. 240, p. 319.
Shukla, M. K. and Leszczynski, J., Int. J. Quantum Chem., 2000, vol. 77, p. 240.
Mach, P., Urban, J., and Leszczynski, J., Ibid., 2002, vol. 87, p. 265.
Grimme, S., J. Chem. Phys., 2003, vol. 118, p. 9095.
Grimme, S. and Izgorodina, E.I., Chem. Phys., 2004, vol. 305, p. 223.
Platt, J.R., J. Chem. Phys., 1949, vol. 17, p. 484.
Coester, F., Nucl. Phys., 1958, vol. 7, p. 421.
Coester, F. and Kummel, H., Nucl. Phys., 1960, vol. 17, p. 477.
Cizek, J., J. Chem. Phys., 1966, vol. 45, p. 4256.
Cizek, J., Advol. Chem. Phys., 1969, vol. 14, p. 35.
Cizek, J. and Paldus, J., Int. J. Quantum Chem., 1971, vol. 5, p. 359.
Adamowicz, L. and Bartlett, R.J., Ibid., 1987, vol. 31, p. 173.
Geertsen, J., Rittby, M., and Bartlett, R, J. Chem. Phys. Lett., 1989, vol. 164, p. 57.
Comeau, D.C. and Bartlett R.J., Ibid., 1993, vol. 207, p. 414.
Stanton, J.F. and Bartlett, R.J., J. Chem. Phys., 1993, vol. 98, p. 7029.
Piecuch, P. and Bartlett, R.J., Advol. Quantum Chem., 1999, vol. 34, p. 295.
Kowalski, K. and Piecuch, P., J. Chem. Phys., 2001, vol. 115, p. 643.
Kowalski, K. and Piecuch, P., Chem. Phys. Lett., 2001, vol. 347, p. 237.
Kucharski, S.A., Wloch, M., Musial, M., and Bartlett, R.J., J. Chem. Phys., 2001, vol. 115, p. 8263.
Hirata, S., Ibid., 2004, vol. 121, p. 51.
Kallay, M. and Gauss, J., Ibid., 2004, vol. 121, p. 9257.
Monkhorst, H.J., Int. J. Quantum Chem. Symp., 1977, vol. 11, p. 421.
Dalgaard, E. and Monkhorst, H., J. Phys. Revol. A, 1983, vol. 28, p. 1217.
Koch, H., Christiansen, O., and Jorgensen, P., Chem. Phys. Lett., 1995, vol. 244, p. 75.
Christiansen, O., Gauss, J., and Schimmelpfennig, B., Phys. Chem. Chem. Phys., 2000, vol. 2, p. 965.
Nakatsuji, H., Chem. Phys. Lett., 1978, vol. 59, p. 363.
Nakatsuji, H., Ibid., 1979, vol. 67, p. 329.
Purvis, III G.D. and Bartlett, R.J., J. Chem. Phys., 1982, vol. 76, p. 1910.
Scuseria, G.E., Scheiner, A.C., Lee, T.J., Rice, J.E., and Schaefer, III, H.F., Ibid., 1987, vol. 86, p. 2881.
Piecuch, P. and Paldus, J., Int. J. Quantum Chem., 1989, vol. 36, p. 429.
Raghavachari, K., Trucks, G.W., Pople, J.A., and Head-Gordon, M., Chem. Phys. Lett., 1989, vol. 157, p. 479.
Kowalski, K. and Piecuch, P., J. Chem. Phys., 2004, vol. 120, p. 1715.
Mukherjee, D., Chem. Phys. Lett., 1986, vol. 125, p. 207.
Rittby, M., Pal, S., and Bartlett, R.J., J. Chem. Phys., 1989, vol. 90, p. 3214.
Geertsen, J., Rittby, M., and Bartlett, R., J. Chem. Phys. Lett., 1989, vol. 164, p. 57.
Head-Gordon, M., Rico, R.J., Oumi, M., and Lee, T.J., Ibid., 1994, vol. 219, p. 21.
Buenker, R.J., Peyerimhoff, S.D., and Butscher, W., Mol. Phys., 1978, vol. 35, p. 771.
McDonall, J.J., Peasley, K., and Robb, M.A., Chem. Phys. Lett., 1988, vol. 148, p. 183.
Andersson, K., Malmqvist, P.-A., and Roos, B.O., J. Chem. Phys., 1992, vol. 96, p. 1218.
Roos, B.O., Advol. Chem. Phys., 1987, vol. 69, p. 399.
Roos, B.O., Andersson, K., Fulscher, M.P., Serrano-Andres, L., Pierloot, K., Merchan, M., and Molina, V., J. Mol. Struct.: (Theochem), 1996, vol. 388, p. 257.
Rubio-Pons, O., Serrano-Andres, L., and Merchan, M., J. Phys. Chem. A, 2001, vol. 105, p. 9664.
Schreiber, M. and Gonzalez, L., Chem. Phys. Lett., 2007, vol. 435, p. 136.
Merchan, M., Serrano-Andres, L., Slater, L.S., Roos, B.O., McDiarmid, R., and Xing, X., J. Phys. Chem. A, 1999, vol. 103, p. 5468.
Pou-Amerigo, R., Serrano-Andres, L., Merchan, M., Orti, E., and Forsberg, N., J. Am. Chem. Soc., 2000, vol. 122, p. 6067.
Serrano-Andres, L. and Roos, B.O., Ibid., 1996, vol. 118, p. 185
Molina, V., Merchan, M., Roos, B.O., and Malmqvisb, P.-A., Phys. Chem. Chem. Phys., 2000, vol. 2, p. 2211.
Serrano-Andres, L., Fulscher, M.P., and Roos, B.O., J. Phys. Chem., 1996, vol. 100, p. 6484.
Machado, F.B.C. and Davidson, E.R., J. Chem. Phys., 1992, vol. 97, p. 1881.
Oddershede, J., Advol. Chem. Phys., 1987, vol. 69, p. 201.
Runge, E. and Gross, E.K.U., Phys. Revol. Lett., 1984, vol. 52, p. 997.
Petersilka, M., Gossmann, U.J., and Gross, E.K.U., Ibid., 1996, vol. 76, p. 1212.
Langreth, D.C. and Perdew, J.P., Phys. Revol. B, 1980, vol. 21, p. 69.
Langreth, D.C. and Mehl, M.J., Ibid., 1983, vol. 28, Nucl. Phys., 1809.
Perdew, J.P., and Wang, Y., Ibid., 1986, vol. 33, p. 8800.
Perdew, J.P., Ibid., 1986, vol. 33, p. 8822.
Becke, A.D., Phys. Revol. A, 1988, vol. 38, p. 3098.
Lee, C., Yang, W., and Parr, R.G., Phys. Revol. B, 1988, vol. 37, p. 785.
Perdew, J.P., Burke, and K, Enzerhof, M., Phys. Revol. Lett., 1996, vol. 77, p. 3865.
Perdew, J.P., Burke, K., and Enzerhof, M., Ibid., 1997, vol. 78, p. 1396.
Vosko, S.H., Wilk, L., and Nussair, M., Can. J. Phys., 1980, vol. 58, p. 1200.
Becke, A.D., J. Chem. Phys., 1993, vol. 98, p. 5648.
Ciofini, I., Adamo, C., and Chermette, H., Chem. Phys., 2005, vol. 309, p. 67.
Casida, M.E., Recent Advances in Density Functional Methods, Chong, D.P., Ed., Singapore: World Scientific, 1995, p. 155.
van Leeuwen, R. and Baerends, E., J. Phys. Revol. A, 1994, vol. 49, p. 2421.
Gruning, M., Gritsenko, O.V., van Gisbergen, S.J.A., and Baerends, E.J., J. Chem. Phys., 2001, vol. 114, p. 652.
Gorling, A., Phys. Revol. Lett., 1999, vol. 83, p. 5459.
Hudson, B. and Kohler, B., Ann. Revol. Phys. Chem., 1974, vol. 25, p. 437.
Maitra, N.T., Zhang, F., Cave, R.J., and Burke, K., J. Chem. Phys., 2004, vol. 120, p. 5932.
Guillaumont, D. and Nakamura, S., Dyes and Pigm., 2000, vol. 46, p. 85.
Fabian, J., Diaz, L.A., Seifert, G., and Niehaus, T., J. Mol. Struct. (Theochem), 2002, vol. 594, p. 41.
Fabian, J., Theor. Chem. Acc., 2001, vol. 106, p. 199.
Parac, M. and Grimme, S., Chem. Phys., 2003, vol. 292, p. 11.
Dreuw, A., Weisman, J.L., and Head-Gordon, M., J. Chem. Phys., 2003, vol. 119, p. 2943.
Sobolewski, A.L. and Domcke, W., Chem. Phys., 2003, vol. 294, p. 73.
Dreuw, A., Fleming, G.R., and Head-Gordon, M., J. Phys. Chem. B, 2003, vol. 107, p. 6500.
Dreuw, A. and Head-Gordon, M., J. Am. Chem. Soc., 2004, vol. 126, p. 4007.
Tawada, Y., Tsuneda, T., Yanagisawa, S., Yanai, T., and Hirao, K., J. Chem. Phys., 2004, vol. 1210, p. 8425.
Yanai, T., Tew, D.P., and Handy, N.C., Chem. Phys. Lett., 2004, vol. 393, p. 51.
Masunov, A. and Tretiak, S., J. Phys. Chem. B, 2004, vol. 108, p. 899.
Choi, C.H., Kertesz, M., and Karpfen, A., J. Chem. Phys., 1997, vol. 107, p. 6712.
Zojer, E., Beljonne, D., Kogej, T., Vogel, H., Marder, S.R., Perry, J.W., and Bredas, J.L., J. Chem. Phys., 2002, vol. 116, p. 3646.
Jorgensen, P., Ann. Revol. Phys. Chem., 1975, vol. 26, p. 359.
Oddershede, J., Advol. Chem. Phys., 1987, vol. 69, p. 201.
Oddershede, J., Jorgensen, P., and Yeager, D.L., Comp. Phys. Rep., 1989, vol. 2, p. 35.
Oddershede, J., Advol. Chem. Phys., 1987, vol. 69, p. 201.
Bak, K.L., Koch, H., Oddershede, J.O., Christiansen, O., and Sauer, S.P.A., J. Chem. Phys., 2000, vol. 112, p. 4173.
Packer, M.J., Dalskov, E.K., Enevoldsen, T., Jensen, H.J.A., and Oddershede, J., J. Chem. Phys., 1996, vol. 105 p. 5886.
Schirmer, J., Phys. Revol. A, 1982, vol. 26, p. 2395.
Trofimov, A.B. and Schirmer, J.J., Phys. B: At. Mol. Opt. Phys., 1995, vol. 28, p. 2299.
Trofimov, A.B., Stelter, G., and Schirmer, J., J. Chem. Phys., 1999, vol. 111, p. 9982.
Trofimov, A.B., Stelter, G., and Schirmer, J., Ibid., 2002, vol. 117, p. 6402.
Gromov, E.V., Trofimov, A.B., Vitkovskaja, N.M., Schirmer, J., and Koppel, H., Ibid., 2003, vol. 119, p. 737.
Trofimov, A.B., Krivdina, I.L., Weller, J., and Schirmer, J., Chem. Phys., 2006, vol. 329, p. 1.
Author information
Authors and Affiliations
Corresponding author
Additional information
Original Russian Text © I.V. Dorogan, 2007, published in Rossiiskii Khimicheskii Zhurnal, 2007, Vol. 51, No. 5, pp. 91–98.
Rights and permissions
About this article
Cite this article
Dorogan, I.V. Theoretical methods of investigation of excited states of organic molecules. Russ J Gen Chem 78, 774–783 (2008). https://doi.org/10.1134/S1070363208040373
Received:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S1070363208040373