Advanced search
Publication Cover
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 116, 2018 - Issue 11: 17th European Seminar on Computational Methods in Quantum Chemistry (ESCMQC2017)
Submit an article Journal homepage
2,006
Views
15
CrossRef citations to date
0
Altmetric
ESCMQC2017

Assessment of time-dependent density functional theory with the restricted excitation space approximation for excited state calculations of large systems

Magnus W. D. Hanson-HeineSchool of Chemistry, University of Nottingham, University Park, Nottingham, UKView further author information
,
Michael W. GeorgeSchool of Chemistry, University of Nottingham, University Park, Nottingham, UK;Department of Chemical and Environmental Engineering, University of Nottingham Ningbo China, Ningbo, ChinaView further author information
&
Nicholas A. BesleySchool of Chemistry, University of Nottingham, University Park, Nottingham, UKCorrespondence[email protected]
View further author information
Pages 1452-1459 | Received 07 Nov 2017, Accepted 08 Jan 2018, Published online: 06 Feb 2018

References

  • W. Kohn and L.J. Sham, Phys. Rev. 140, A1133 (1965). doi:10.1103/PhysRev.140.A1133
  • A. Dreuw and M. Head-Gordon, Chem. Rev. 105, 4009 (2005). doi:10.1021/cr0505627
  • R.E. Stratmann, G.E. Scuseria, and M.J. Frisch, J. Chem. Phys. 109, 8218 (1998). doi:10.1063/1.477483
  • T. Petrenko, S. Kossmann, and F. Neese, J. Chem. Phys. 134, 054116 (1998). doi:10.1063/1.3533441
  • F. Trani, G. Scalmani, G. Zheng, I. Carnimeo, M.J. Frisch, and V. Barone, J. Chem. Theory Comput. 7, 3304 (2011). doi:10.1021/ct200461y
  • S. Grimme, J. Chem. Phys. 138, 244104 (2013). doi:10.1063/1.4811331
  • L.A. Bartell, M.R. Wall, and D. Neuhauser, J. Chem. Phys. 132, 234106 (2010). doi:10.1063/1.3453683
  • A.A. Voityuk, WIREs Comput. Mol. Sci. 3, 515 (2013). doi:10.1002/wcms.1141
  • S. Ghosh, A. Andersen, L. Gagliardi, C.J. Cramer, and N. Govind, J. Chem. Theory Comput. 13, 4410 (2011). doi:10.1021/acs.jctc.5b00473
  • C. Ko, D.K. Malick, D.A. Braden, R.A. Friesner, and T. Martinez, J. Chem. Phys. 128, 104103 (2008). doi:10.1063/1.2834222
  • Y. Cao, T. Hughes, D. Giesen, M.D. Halls, A. Goldberg, T. Reddy Vadicherla, M. Sastry, B. Patel, W. Sherman, A.L. Weisman, and R.A. Friesner, J. Comp. Chem. 37, 1425 (2016). doi:10.1002/jcc.24350
  • E.R. Davidson, J. Comput. Phys. 17, 87 (1975). doi:10.1016/0021-9991(75)90065-0
  • H. Hsu, E.R. Davidson, and R.M. Pitzer, J. Chem. Phys. 65, 609 (1976). doi:10.1063/1.433118
  • P. Norman, D.M. Bishop, H.J.A. Jensen, and J. Oddershede, J. Chem. Phys. 115, 10323 (2001). doi:10.1063/1.1415081
  • P. Norman, D.M. Bishop, H.J.A. Jensen, and J. Oddershede, J. Chem. Phys. 123, 194103 (2005). doi:10.1063/1.2107627
  • L. Jensen, J. Autschbach, and G.C. Schatz, J. Chem. Phys. 122, 224115 (2005). doi:10.1063/1.1929740
  • D. Neuhauser and R. Baer, J. Chem. Phys. 123, 204105 (2005). doi:10.1063/1.2121607
  • S. Tussupbayev, N. Govind, K. Lopata, and C.J. Cramer, J. Chem. Theory Comput. 11, 1102 (2015). doi:10.1021/ct500763y
  • J. Brabec, L. Lin, M. Shao, N. Govind, C. Yang, Y. Saad, and E.G. Ng, J. Chem. Theory Comput. 11, 5197 (2015). doi:10.1021/acs.jctc.5b00887
  • W. Liang, S.A. Fischer, M.J. Frisch, and X. Li, J. Chem. Theory Comput. 7, 3540 (2011). doi:10.1021/ct200485x
  • V. Chernyak, M.F. Schulz, S. Mukamel, S. Tretiak, and E.V. Tsiper, J. Chem. Phys. 113, 36 (2000). doi:10.1063/1.481770
  • C. Yang and A. Dreuw, J. Comput. Chem. 38, 1528 (2017). doi:10.1002/jcc.24794
  • N.A. Besley, Chem. Phys. Lett. 190, 124 (2004). doi:10.1016/j.cplett.2004.04.004
  • D. Robinson, N.A. Besley, E. Lunt, P. O’Shea, and J.D. Hirst, J. Phys. Chem. B 113, 2535 (2009). doi:10.1021/jp808943d
  • D. Robinson, N.A. Besley, P. O’Shea, and J.D. Hirst, J. Phys. Chem. B 115, 4160 (2011). doi:10.1021/jp1111372
  • S.T. Skowron and N.A. Besley, Theor. Chem. Acc. 131, 1267 (2012). doi:10.1007/s00214-012-1267-y
  • N.A. Besley, J. Chem. Theory Comput. 12, 5018 (2016). doi:10.1021/acs.jctc.6b00656
  • S. Hirata and M. Head-Gordon, Chem. Phys. Lett. 314, 291 (1999). doi:10.1016/S0009-2614(99)01149-5
  • M.L. Leininger, C.D. Sherrill, W.D. Allen, and H.F. Schaefer III, J. Comput. Chem. 22, 1574 (2001). doi:10.1002/jcc.1111
  • Y. Shao, Z. Gan, E. Epifanovsky, A.T.B. Gilbert, M. Wormit, J. Kussmann, A. W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh, M. Goldey, P.R. Horn, L.D. Jacobson, I. Kaliman, R.Z. Khaliullin, T. Kuś, A. Landau, J. Liu, E.I. Proynov, Y.M. Rhee, R.M. Richard, M.A. Rohrdanz, R.P. Steele, E.J. Sundstrom, H.L. Woodcock III, P.M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, B. Austin, G.J.O. Beran, Y.A. Bernard, E. Berquist, K. Brandhorst, K.B. Bravaya, S.T. Brown, D. Casanova, C.-M. Chang, Y. Chen, S.H. Chien, K.D. Closser, D.L. Crittenden, M. Diedenhofen, R.A. DiStasio Jr, H. Do, A.D. Dutoi, R.G. Edgar, S. Fatehi, L. Fusti-Molnar, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes, M.W.D. Hanson-Heine, P.H.P. Harbach, A.W. Hauser, E.G. Hohenstein, Z.C. Holden, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev, J. Kim, J. Kim, R.A. King, P. Klunzinger, D. Kosenkov, T. Kowalczyk, C.M. Krauter, K.U. Lao, A.D. Laurent, K.V. Lawler, S.V. Levchenko, C.Y. Lin, F. Liu, E. Livshits, R.C. Lochan, A. Luenser, P. Manohar, S.F. Manzer, S.-P. Mao, N. Mardirossian, A.V. Marenich, S.A. Maurer, N.J. Mayhall, E. Neuscamman, C.M. Oana, R. Olivares-Amaya, D.P. O’Neill, J.A. Parkhill, T.M. Perrine, R. Peverati, A. Prociuk, D.R. Rehn, E. Rosta, N.J. Russ, S.M. Sharada, S. Sharma, D.W. Small, A. Sodt, T. Stein, D. Stück, Y.-C. Su, A.J.W. Thom, T. Tsuchimochi, V. Vanovschi, L. Vogt, O. Vydrov, T. Wang, M.A. Watson, J. Wenzel, A. White, C.F. Williams, J. Yang, S. Yeganeh, S.R. Yost, Z.-Q. You, I. Y. Zhang, X. Zhang, Y. Zhao, B.R. Brooks, G.K.L. Chan, D.M. Chipman, C.J. Cramer, W.A. Goddard III, M.S. Gordon, W.J. Hehre, A. Klamt, H.F. Schaefer III, M.W. Schmidt, C.D. Sherrill, D.G. Truhlar, A. Warshel, X. Xu, A. Aspuru-Guzik, R. Baer, A.T. Bell, N.A. Besley, J.-D. Chai, A. Dreuw, B.D. Dunietz, T.R. Furlani, S.R. Gwaltney, C.-P. Hsu, Y. Jung, J. Kong, D.S. Lambrecht, W.Z. Liang, C. Ochsenfeld, V.A. Rassolov, L.V. Slipchenko, J.E. Subotnik, T. Van Voorhis, J.M. Herbert, A.I. Krylov, P.M.W. Gill, and M. Head-Gordon, Mol. Phys. 113, 184 (2015). doi:10.1080/00268976.2014.952696
  • A. Dreuw, J. Weisman, and M. Head-Gordon, J. Chem. Phys. 119, 2943 (2003). doi:10.1063/1.1590951
  • D.J. Tozer, R.D. Amos, N.C. Handy, B.O. Roos, and L. Serrano-Andrés, Mol. Phys. 97, 859 (1999). doi:10.1080/00268979909482888
  • E. Menéndez-Proupin, A. Delgado, A.L. Montero-Alejo, and J.M. Garcia de la Vega, Chem. Phys. Lett. 593, 72 (2014). doi:10.1016/j.cplett.2013.12.067
  • M. de la Cruz, I. González, C.A. Parish, R. Onishi, J.R. Tormo, J. Martin, F. Peláez, D. Zink, N. El Aouad, F. Reyes, O. Genilloud, and F. Vicente, Front. Microbiol. 8, 343 (2017). doi:10.3389/fmicb.2017.00343

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.