Chaudhuri, Rajat K. ; Freed, Karl F. ; Hose, Gabriel ; Piecuch, Piotr ; Kowalski, Karol ; Włoch, Marta ; Chattopadhyay, Sudip ; Mukherjee, Debashis ; Rolik, Zoltán ; Szabados, Ágnes ; Tóth, Gábor ; Surján, Péter R. (2005) Comparison of low-order multireference many-body perturbation theories The Journal of Chemical Physics, 122 (13). p. 134105. ISSN 0021-9606
Full text not available from this repository.
Official URL: http://doi.org/10.1063/1.1863912
Related URL: http://dx.doi.org/10.1063/1.1863912
Abstract
Tests have been made to benchmark and assess the relative accuracies of low-order multireference perturbation theories as compared to coupled cluster (CC) and full configuration interaction (FCI) methods. Test calculations include the ground and some excited states of the Be, H2,BeH2,CH2, and SiH2 systems. Comparisons with FCI and CC calculations show that in most cases the effective valence shell Hamiltonian (
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to AIP Publishing LLC |
| ID Code: | 134350 |
| Deposited On: | 06 Jan 2023 05:30 |
| Last Modified: | 06 Jan 2023 05:30 |
Repository Staff Only: item control page
