A density-fitting implementation of the density-based basis-set correction method
In: ISSN: 0192-8651, 2024
Online
academicJournal
Zugriff:
International audience ; 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.
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A density-fitting implementation of the density-based basis-set correction method
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Autor/in / Beteiligte Person: | Hesselmann, Andreas ; Giner, Emmanuel ; Reinhardt, Peter ; Knowles, Peter ; Werner, Hans-Joachim ; Toulouse, Julien ; Institute for Theoretical Chemistry Stuttgart ; University of Stuttgart ; Laboratoire de chimie théorique (LCT) ; Institut de Chimie - CNRS Chimie (INC-CNRS)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS) ; School of Chemistry ; University, Cardiff ; Institut universitaire de France (IUF) ; Ministère de l'Education nationale, de l’Enseignement supérieur et de la Recherche (M.E.N.E.S.R.) |
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Zeitschrift: | ISSN: 0192-8651, 2024 |
Veröffentlichung: | HAL CCSD ; Wiley, 2024 |
Medientyp: | academicJournal |
DOI: | 10.1002/jcc.27325 |
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