Range-separated density-functional theory applied to the beryllium dimer and trimer
In: Theoretical Chemistry Accounts: Theory, Computation, and Modeling Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, In press; (2018)
Online
unknown
Zugriff:
The beryllium dimer and trimer are, despite their small number of electrons, excellent systems for assessing electronic-structure computational methods. With reference data provided by multi-reference averaged coupled-pair functional calculations, we assess several variants of range-separated density-functional theory, combining long-range second-order perturbation theory or coupled-cluster theory with a short-range density functional. The results show that i) long-range second-order perturbation theory is not sufficient, ii) long-range coupled-cluster theory gives reasonably accurate potential energy curves, but iii) provided a relatively large value of $\mu=1$ bohr$^{-1}$ for the range-separationparameter is used. The article is dedicated to the memory of J\'anos G. \'Angy\'an.
Comment: Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, In press
| Titel: |
Range-separated density-functional theory applied to the beryllium dimer and trimer
|
|---|---|
| Autor/in / Beteiligte Person: | Reinhardt, Peter ; Savin, Andreas ; Toulouse, Julien ; Laboratoire de chimie théorique (LCT) ; Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS) |
| Link: | |
| Quelle: | Theoretical Chemistry Accounts: Theory, Computation, and Modeling Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, In press; (2018) |
| Veröffentlichung: | HAL CCSD, 2018 |
| Medientyp: | unknown |
| ISSN: | 1432-881X (print) ; 1432-2234 (print) |
| Schlagwort: |
|
| Sonstiges: |
|