Double hybrids and time-dependent density functional theory: An implementation and benchmark on charge transfer excited states.
DFT
TD-DFT
charge transfer excitations
double hybrids
Journal
Journal of computational chemistry
ISSN: 1096-987X
Titre abrégé: J Comput Chem
Pays: United States
ID NLM: 9878362
Informations de publication
Date de publication:
15 May 2020
15 May 2020
Historique:
received:
25
11
2019
revised:
29
01
2020
accepted:
30
01
2020
pubmed:
20
2
2020
medline:
20
2
2020
entrez:
20
2
2020
Statut:
ppublish
Résumé
In this paper we present the implementation and benchmarking of a Time Dependent Density Functional Theory approach in conjunction with Double Hybrid (DH) functionals. We focused on the analysis of their performance for through space charge-transfer (CT) excitations which are well known to be very problematic for commonly used functionals, such as global hybrids.Two different families of functionals were compared, each of them containing pure, hybrid and double-hybrid functionals.The results obtained show that, beside the robustness of the implementation, these functionals provide results with an accuracy comparable to that of adjusted range-separated functionals, with the relevant difference that for DHs no parameter is tuned on specific compounds thus making them more appealing for a general use. Furthermore, the algorithm described and implemented is characterized by the same computational cost scaling as that of the ground state algorithm employed for MP2 and double hybrids.
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
1242-1251Subventions
Organisme : Agence Nationale de la Recherche
ID : ANR-14-CE05-0002
Organisme : H2020 European Research Council
ID : 648558
Commentaires et corrections
Type : CommentIn
Informations de copyright
© 2020 Wiley Periodicals, Inc.
Références
N. Mardirossian, M. Head-Gordon, Mol. Phys. 2017, 119, 2315.
A. J. Cohen, P. Mori-Sánchez, W. Yang, Chem. Rev. 2012, 112, 289.
Y. Zhao, D. G. Truhlar, Acc. Chem. Res. 2008, 41, 157.
A. Görling, M. Levy, Phys. Rev. B 1993, 47, 13105.
A. Görling, M. Levy, Phys. Rev. A 1994, 50, 196.
S. Grimme, J. Chem. Phys. 2006, 124, 034108.
Y. Zhao, B. J. Lynch, D. G. J. Truhlar, Phys. Chem. A 2004, 108, 4786.
L. Goerigk, S. Grimme, WIREs Comput. Mol. Sci. 2014, 4, 576.
J. C. Sancho-García, C. Adamo, Phys. Chem. Chem. Phys. 2013, 15, 14581.
J. Toulouse, K. Sharkas, E. Brémond, C. Adamo, J. Chem. Phys. 2011, 135, 101102.
É. Brémond, J. C. Sancho-García, Á. J. Pérez-Jiménez, C. Adamo, J. Chem. Phys. 2014, 141, 031101.
É. Brémond, C. Adamo, J. Chem. Phys. 2011, 135, 024106.
L. Goerigk, S. Grimme, Phys. Chem. Chem. Phys. 2011, 13, 6670.
T. Schwabe, S. Grimme, Phys. Chem. Chem. Phys. 2006, 8, 4398.
S. Grimme, F. Neese, J. Chem. Phys. 2007, 127, 154116.
M. Head-Gordon, R. J. Rico, M. Oumi, T. J. Lee, Chem. Phys. Lett. 1994, 219, 21.
L. Goerigk, J. Moellmann, S. Grimme, Phys. Chem. Chem. Phys. 2009, 11, 4611.
L. Goerigk, S. Grimme, J. Chem. Phys. 2010, 132, 184103.
F. Di Meo, P. Trouillas, C. Adamo, J. C. Sancho-García, J. Chem. Phys. 2013, 164104, 139.
E. Brémond, M. Savarese, A. J. Pérez-Jiménez, J. C. Sancho-García, C. Adamo, J. Chem. Theory Comput. 2017, 13, 5539.
S. Grimme, J. Chem. Phys. 2003, 118, 9095.
S. Kozuch, J. M. L. Martin, Phys. Chem. Chem. Phys. 2011, 13, 20104.
T. Schwabe, L. Goerigk, J. Chem. Theory Comput. 2017, 13, 4307.
A. Dreuw, M. Head-Gordon, J. Am. Chem. Soc. 2004, 126, 4007.
R. J. Magyar, S. Tretiak, J. Chem. Theory Comput. 2007, 3, 976.
J. Autschbach, ChemPhysChem 2009, 10, 1757.
N. T. Maitra, J. Phys. Condens. Matter 2017, 29, 423001.
T. Stein, L. Kronik, R. Baer, J. Am. Chem. Soc. 2009, 131, 2818.
D. Jacquemin, B. Mennucci, C. Adamo, Phys. Chem. Chem. Phys. 2011, 13, 16987.
A. Szabo, N. S. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, Dover Publications, New York 1996.
J. B. Foresman, M. Head-Gordon, J. A. Pople, M. J. Frisch, J. Phys. Chem. 1992, 96, 135.
Y. M. Rhee, M. Head-Gordon, J. Phys. Chem. A 2007, 111, 5314.
M. Feyereisen, G. Fitzgerald, A. Komornicki, Chem. Phys. Lett. 1993, 208, 359.
F. Neese, WIREs Comput. Mol. Sci. 2018, 8, e1327.
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. Kus, 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. Alguires, 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. Laog, A. 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, C. M. Oana, R. Olivares-Amaya, D. P. O'Neill, J. A. Parkhill, T. M. Perrine, R. Peverati, P. A. Pieniazek, A. Prociuk, D. R. Rehn, E. Rosta, N. J. Russ, N. Sergueev, S. M. Sharada, S. Sharmaa, D. W. Small, A. Sodt, T. Stein, D. Stuck, Y.-C. Su, A. J. W. Thom, T. Tsuchimochi, L. Vogt, O. Vydrov, T. Wang, M. A. Watson, J. Wenzel, A. White, C. F. Williams, V. Vanovschi, S. Yeganeh, S. R. Yost, Z.-Q. You, I. Y. Zhang, X. Zhang, Y. Zhou, B. R. Brooks, G. K. L. Chan, D. M. Chipman, C. J. Cramer, W. A. Goddard, M. S. Gordon, W. J. Hehre, A. Klamt, H. F. Schaefer, 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, M. Head-Gordon, Mol. Phys. 2015, 113, 184.
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery Jr.., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, D. J. Fox, Gaussian Development Version, Revision J.1, Gaussian, Inc., Wallingford CT 2018.
M. J. Frisch, M. Head-Gordon, J. A. Pople, Chem. Phys. Lett. 1990, 166, 281.
M. J. Frisch, M. Head-Gordon, J. A. Pople, Chem. Phys. Lett. 1990, 166, 275.
C. Møller, M. S. Plesset, Phys. Rev. 1934, 46, 618.
R. Ditchfield, W. J. Hehre, J. A. Pople, J. Chem. Phys. 1971, 54, 724.
W. J. Hehre, R. Ditchfield, J. A. Pople, J. Chem. Phys. 1972, 56, 2257.
M. Schreiber, M. R. Silva-Junior, S. P. A. Sauer, W. Thiel, J. Chem. Phys. 2008, 128, 134110.
D. Jacquemin, I. Duchemin, X. Blase, J. Chem. Theory Comput. 2015, 11, 5340.
A. D. Becke, J. Chem. Phys. 1993, 98, 5648.
T. H. Dunning Jr., J. Chem. Phys. 1989, 90, 1007.
A. D. Becke, Phys. Rev. A 1998, 38, 3098.
C. T. Lee, W. T. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785.
P. J. Stephens, F. J. Devlin, C. F. N. Chabalowski, M. J. Frisch, J. Phys. Chem. 1994, 98, 11623.
T. Yanai, D. P. Tew, N. C. Handy, Chem. Phys. Lett. 2004, 393, 51.
J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 1996, 77, 3865.
C. Adamo, V. Barone, J. Chem. Phys. 1999, 110, 6158.
M. Ernzerhof, G. E. Scuseria, J. Chem. Phys. 1999, 110, 5029.
H. Iikura, T. Tsuneda, T. Yanai, K. A. Hirao, J. Chem. Phys. 2001, 115, 3540.
A. Schäfer, C. Huber, R. Ahlrichs, J. Chem. Phys. 1994, 100, 5829.
F. Weigend, R. Ahlrichs, Phys. Chem. Chem. Phys. 2005, 7, 3514.
V. Barone, M. Cossi, J. Phys. Chem. A 1998, 102, 1995.
I. Hanazaki, J. Phys. Chem. 1972, 76, 1982.
J. M. Masnovi, E. A. Seddon, J. K. Kochi, Can. J. Chem. 1984, 62, 2552.
P. Verma, Y. Wang, S. Ghosh, X. He, D. G. Truhlar, J. Phys. Chem. A 2019, 123, 2966.
M.-S. Liao, Y. Lu, V. D. Parker, S. Scheiner, J. Phys. Chem. A 2003, 107, 8939.