A density-fitting implementation of the density-based basis-set correction method.
Møller-Plesset perturbation theory
basis-set convergence
density-functional theory
reaction energies
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:
13 Feb 2024
13 Feb 2024
Historique:
revised:
13
12
2023
received:
19
09
2023
accepted:
26
01
2024
medline:
13
2
2024
pubmed:
13
2
2024
entrez:
13
2
2024
Statut:
aheadofprint
Résumé
This work reports an efficient density-fitting implementation of the density-based basis-set correction (DBBSC) method in the MOLPRO software. This method consists in correcting the energy calculated by a wave-function method with a given basis set by an adapted basis-set correction density functional incorporating the short-range electron correlation effects missing in the basis set, resulting in an accelerated convergence to the complete-basis-set limit. Different basis-set correction density-functional approximations are explored and the complementary-auxiliary-basis-set single-excitation correction is added. The method is tested on a benchmark set of reaction energies at the second-order Møller-Plesset (MP2) level and a comparison with the explicitly correlated MP2-F12 method is provided. The results show that the DBBSC method greatly accelerates the basis convergence of MP2 reaction energies, without reaching the accuracy of the MP2-F12 method but with a lower computational cost.
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Informations de copyright
© 2024 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.
Références
J. A. Pople, Rev. Mod. Phys. 1999, 71, 1267.
W. Kohn, Rev. Mod. Phys. 1999, 71, 1253.
T. Kato, Comm. Pure Appl. Math. 1957, 10, 151.
T. Helgaker, W. Klopper, H. Koch, J. Noga, J. Chem. Phys. 1997, 106, 9639.
A. Halkier, T. Helgaker, P. Jørgensen, W. Klopper, H. Koch, J. Olsen, A. K. Wilson, Chem. Phys. Lett. 1998, 286, 243.
W. Klopper, C. M. Samson, J. Chem. Phys. 2002, 116, 6397.
F. R. Manby, J. Chem. Phys. 2003, 119, 4607.
S. Ten-no, J. Chem. Phys. 2004, 121, 117.
S. Ten-no, Chem. Phys. Lett. 2004, 398, 56.
E. F. Valeev, Chem. Phys. Lett. 2004, 395, 190.
H.-J. Werner, T. B. Adler, F. R. Manby, J. Chem. Phys. 2007, 126, 164102.
G. Knizia, T. B. Adler, H.-J. Werner, J. Chem. Phys. 2009, 130, 054104.
S. Ten-no, J. Noga, WIREs Comput. Mol. Sci. 2012, 2, 114.
C. Hättig, W. Klopper, A. Köhn, D. P. Tew, Chem. Rev. 2012, 112, 4.
L. Kong, F. A. Bischoff, E. F. Valeev, Chem. Rev. 2012, 112, 75.
T. Shiozaki, H.-J. Werner, Mol. Phys. 2013, 111, 607.
E. Giner, B. Pradines, A. Ferté, R. Assaraf, A. Savin, J. Toulouse, J. Chem. Phys. 2018, 149, 194301.
J. Toulouse, F. Colonna, A. Savin, Phys. Rev. A 2004, 70, 062505.
P.-F. Loos, B. Pradines, A. Scemama, J. Toulouse, E. Giner, J. Phys. Chem. Lett. 2019, 10, 2931.
Y. Yao, E. Giner, J. Li, J. Toulouse, C. J. Umrigar, J. Chem. Phys. 2020, 153, 124117.
Y. Yao, E. Giner, T. A. Anderson, J. Toulouse, C. J. Umrigar, J. Chem. Phys. 2021, 155, 204104.
E. Giner, A. Scemama, J. Toulouse, P.-F. Loos, J. Chem. Phys. 2019, 151, 144118.
E. Giner, A. Scemama, P.-F. Loos, J. Toulouse, J. Chem. Phys. 2020, 152, 174104.
E. Giner, D. Traore, B. Pradines, J. Toulouse, J. Chem. Phys. 2021, 155, 044109.
D. Traore, J. Toulouse, E. Giner, J. Chem. Phys. 2022, 156, 174101.
P.-F. Loos, B. Pradines, A. Scemama, E. Giner, J. Toulouse, J. Chem. Theory Comput. 2020, 16, 1018.
D. Traore, E. Giner, J. Toulouse, J. Chem. Phys. 2023, 158, 234107.
D. Traore, E. Giner, J. Toulouse, J. Chem. Phys. 2022, 156, 044113.
H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. Schütz, WIREs Comput. Mol. Sci. 2012, 2, 242.
H.-J. Werner, P. J. Knowles, F. R. Manby, J. A. Black, K. Doll, A. Hesselmann, D. Kats, A. Köhn, T. Korona, D. A. Kreplin, Q. Ma, I. Miller, F. Thomas, A. Mitrushchenkov, K. A. Peterson, I. Polyak, G. Rauhut, M. Sibaev, J. Chem. Phys. 2020, 152, 144107.
H.-J. Werner, P. J. Knowles, MOLPRO, version 2023, a package of ab initio programs, http://www.molpro.net. Accessed February 2024.
H.-J. Werner, F. R. Manby, P. J. Knowles, J. Chem. Phys. 2003, 118, 8149.
J. Friedrich, J. Hänchen, J. Chem. Theory Comput. 2013, 9, 5381.
J. Friedrich, J. Chem. Theory Comput. 2015, 11, 3596.
J. L. Whitten, J. Chem. Phys. 1973, 58, 4496.
A. Ferté, E. Giner, J. Toulouse, J. Chem. Phys. 2019, 150, 084103.
J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 1996, 77, 3865.
J. P. Perdew, Y. Wang, Phys. Rev. B 1992, 45, 13244.
C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785.
J. Tao, J. P. Perdew, V. N. Staroverov, G. E. Scuseria, Phys. Rev. Lett. 2003, 91, 146401.
J. Sun, A. Ruzsinszky, J. P. Perdew, Phys. Rev. Lett. 2015, 115, 036402.
P. Gori-Giorgi, A. Savin, Phys. Rev. A 2006, 73, 032506.
R. Colle, O. Salvetti, Theor. Chim. Acta 1975, 37, 329.
R. Colle, O. Salvetti, Theor. Chim. Acta 1979, 53, 55.
F. Moscardó, E. San-Fabián, L. Pastor-Abia, Theor. Chem. Acc. 2006, 115, 334.
J. W. Hollett, N. Pegoretti, J. Chem. Phys. 2018, 148, 164111.
D. E. Freund, B. D. Huxtable, J. D. Morgan III, Phys. Rev. A 1984, 29, 980.
J. D. Baker, D. E. Freund, R. N. Hill, J. D. Morgan III, Phys. Rev. A 1990, 41, 1247.
C. J. Umrigar, X. Gonze, Phys. Rev. A 1994, 50, 3827.
T. B. Adler, G. Knizia, H.-J. Werner, J. Chem. Phys. 2007, 127, 221106.
G. Knizia, H.-J. Werner, J. Chem. Phys. 2008, 128, 154103.
F. A. Bischoff, S. Wolfsegger, D. P. Tew, W. Klopper, Mol. Phys. 2009, 107, 963.
J. Noga, J. Šimunek, Chem. Phys. 2009, 356, 1.
R. A. Shaw, J. G. Hill, J. Chem. Theory Comput. 2017, 13, 1691.
K. Wolinski, P. Pulay, J. Chem. Phys. 2003, 118, 9497.
W. Liang, M. Head-Gordon, J. Phys. Chem. A 2004, 108, 3206.
L. Goerigk, A. Hansen, C. Bauer, S. Ehrlich, A. Najibi, S. Grimme, Phys. Chem. Chem. Phys. 2017, 19, 32184. https://www.chemie.uni-bonn.de/grimme/de/software/gmtkn/gmtkn55
R. A. Kendall, T. H. Dunning, R. J. Harrison, J. Chem. Phys. 1992, 96, 6796.
T. Dunning, K. Peterson, A. Wilson, J. Chem. Phys. 2001, 114, 9244.
R. Polly, H.-J. Werner, F. R. Manby, P. J. Knowles, Mol. Phys. 2004, 102, 2311.
F. Weigend, Phys. Chem. Chem. Phys. 2002, 4, 4285.
F. Weigend, A. Köhn, C. Hättig, J. Chem. Phys. 2002, 116, 3175.
D. Mester, M. Kállay, J. Chem. Theory Comput. 2023, 19, 8210.