| Autor: |
Yang Min Wang, Hättig, Christof, Reine, Simen, Valeev, Edward, Kjærgaard, Thomas, Kristensen, Kasper |
| Předmět: |
|
| Zdroj: |
Journal of Chemical Physics; 2016, Vol. 144 Issue 20, p1-15, 15p, 1 Color Photograph, 2 Diagrams, 3 Charts, 4 Graphs |
| Abstrakt: |
We present the DEC-RIMP2-F12 method where we have augmented the Divide Expand-Consolidate resolution-of-the-identity second-order Møller-Plesset perturbation theory method (DEC-RIMP2) [P. Baudin et al., J. Chem. Phys. 144, 054102 (2016)] with an explicitly correlated (F12) correction. The new method is linear-scaling, massively parallel, and it corrects for the basis set incompleteness error in an efficient manner. In addition, we observe that the F12 contribution decreases the domain error of the DEC-RIMP2 correlation energy by roughly an order of magnitude. An important feature of the DEC scheme is the inherent error control defined by a single parameter, and this feature is also retained for the DEC-RIMP2-F12 method. In this paper we present the working equations for the DEC-RIMP2-F12 method and proof of concept numerical results for a set of test molecules. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
|
