caa a22 4500 605487073 CHVBK 20210128100449.0 cr unu---uuuuu 210128e20150101xx s 000 0 eng 10.1007/s00214-014-1602-6 doi (NATIONALLICENCE)springer-10.1007/s00214-014-1602-6 Non-parametrized functionals with empirical dispersion corrections: A happy match? [Elektronische Daten] [Diane Bousquet, Eric Brémond, Juan Sancho-García, Ilaria Ciofini, Carlo Adamo] The performances of two parametrized functionals (namely B3LYP and B2PYLP) have been compared with those of two non-parametrized functionals (PBE0 and PBE0-DH) on a relatively large benchmark set when three different types of dispersion corrections are applied [namely the D2, D3 and D3(BJ) models]. Globally, the MAD computed using non-parametrized functionals decreases when adding dispersion terms although the accuracy not necessarily increases with the complexity of the model of dispersion correction used. In particular, the D2 correction is found to improve the performances of both PBE0 and PBE0-DH, while no systematic improvement is observed going from D2 to D3 or D3(BJ) corrections. Indeed when including dispersion, the number of sets for which PBE0-DH is the best performing functional decreases at the benefit of B2PLYP. Overall, our results clearly show that inclusion of dispersion corrections is more beneficial to parametrized double-hybrid functionals than to non-parametrized ones. The same conclusions globally hold for the corresponding global hybrids, showing that the marriage between non-parametrized functionals and empirical corrections may be a difficult deal. Springer-Verlag Berlin Heidelberg, 2014 DFT nationallicence Double hybrids nationallicence Empirical dispersion corrections nationallicence Bousquet Diane Institut de Recherche de Chimie Paris, PSL Research University CNRS - Chimie ParisTech, 11 Rue Pierre et Marie Curie, 75005, Paris, France aut Brémond Eric Institut de Recherche de Chimie Paris, PSL Research University CNRS - Chimie ParisTech, 11 Rue Pierre et Marie Curie, 75005, Paris, France aut Sancho-García Juan Departamento de Química-Física, Universidad de Alicante, 03080, Alicante, Spain aut Ciofini Ilaria Institut de Recherche de Chimie Paris, PSL Research University CNRS - Chimie ParisTech, 11 Rue Pierre et Marie Curie, 75005, Paris, France aut Adamo Carlo Institut de Recherche de Chimie Paris, PSL Research University CNRS - Chimie ParisTech, 11 Rue Pierre et Marie Curie, 75005, Paris, France aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/1(2015-01-01), 1-13 1432-881X 134:1<1 2015 134 214 https://doi.org/10.1007/s00214-014-1602-6 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-014-1602-6 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Bousquet Diane Institut de Recherche de Chimie Paris, PSL Research University CNRS - Chimie ParisTech, 11 Rue Pierre et Marie Curie, 75005, Paris, France aut NATIONALLICENCE 700 1- Brémond Eric Institut de Recherche de Chimie Paris, PSL Research University CNRS - Chimie ParisTech, 11 Rue Pierre et Marie Curie, 75005, Paris, France aut NATIONALLICENCE 700 1- Sancho-García Juan Departamento de Química-Física, Universidad de Alicante, 03080, Alicante, Spain aut NATIONALLICENCE 700 1- Ciofini Ilaria Institut de Recherche de Chimie Paris, PSL Research University CNRS - Chimie ParisTech, 11 Rue Pierre et Marie Curie, 75005, Paris, France aut NATIONALLICENCE 700 1- Adamo Carlo Institut de Recherche de Chimie Paris, PSL Research University CNRS - Chimie ParisTech, 11 Rue Pierre et Marie Curie, 75005, Paris, France aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/1(2015-01-01), 1-13 1432-881X 134:1<1 2015 134 214