| Autor: |
Schraivogel, Thomas, Kats, Daniel |
| Předmět: |
|
| Zdroj: |
Journal of Chemical Physics; 3/28/2024, Vol. 160 Issue 12, p1-8, 8p |
| Abstrakt: |
A two reference determinant version of the distinguishable cluster with singles and doubles (DCSD) has been developed. We have implemented the two determinant distinguishable cluster (2D-DCSD) and the corresponding traditional 2D-CCSD method in a new open-source package written in Julia called ElemCo.jl. The methods were benchmarked on singlet and triplet excited states of valence and Rydberg character, as well as for singlet–triplet gaps of diradicals. It is demonstrated that the distinguishable cluster approximation improves the accuracy of 2D-CCSD. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
|
