1. Approaching the basis-set limit of the dRPA correlation energy with explicitly correlated and projector augmented-wave methods.
- Author
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Humer, Moritz, Harding, Michael E., Schlipf, Martin, Taheridehkordi, Amir, Sukurma, Zoran, Klopper, Wim, and Kresse, Georg
- Subjects
- *
PROJECTORS , *DENSITY functional theory , *PLANE wavefronts , *ATOMIZATION , *THERMOCHEMISTRY - 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]
- Published
- 2022
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