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Approaching the basis-set limit of the dRPA correlation energy with explicitly correlated and projector augmented-wave methods.
- Source :
-
Journal of Chemical Physics . 11/21/2022, Vol. 157 Issue 19, p1-11. 11p. - Publication Year :
- 2022
-
Abstract
- The direct random-phase approximation (dRPA) is used to calculate and compare atomization energies for the HEAT set and ten selected molecules of the G2-1 set using both plane waves and Gaussian-type orbitals. We describe detailed procedures to obtain highly accurate and well converged results for the projector augmented-wave method as implemented in the Vienna Ab initio Simulation Package as well as the explicitly correlated dRPA-F12 method as implemented in the TURBOMOLE package. The two approaches agree within chemical accuracy (1 kcal/mol) for the atomization energies of all considered molecules, both for the exact exchange as well as for the RPA. The root mean-square deviation is 0.41 kcal/mol for the exact exchange (evaluated using density functional theory orbitals) and 0.33 kcal/mol for exact exchange plus correlation from the RPA. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 157
- Issue :
- 19
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 160348207
- Full Text :
- https://doi.org/10.1063/5.0124019