Article ; Online: Reaching High Accuracy for Energetic Properties at Second-Order Perturbation Cost by Merging Self-Consistency and Spin-Opposite Scaling.
The journal of physical chemistry. A
2024 Volume 128, Issue 8, Page(s) 1543–1549
Abstract: Quantum chemical methods dealing with challenging systems while retaining low computational costs have attracted attention. In particular, many efforts have been devoted to developing new methods based on second-order perturbation that may be the ... ...
| Abstract | Quantum chemical methods dealing with challenging systems while retaining low computational costs have attracted attention. In particular, many efforts have been devoted to developing new methods based on second-order perturbation that may be the simplest correlated method beyond Hartree-Fock. We have recently developed a self-consistent perturbation theory named one-body Møller-Plesset second-order perturbation theory (OBMP2) and shown that it can resolve issues caused by the noniterative nature of standard perturbation theory. In this work, we extend the method by introducing spin-opposite scaling to the double-excitation amplitudes, resulting in the O2BMP2 method. We assess the O2BMP2 performance on the triple-bond N |
|---|---|
| Language | English |
| Publishing date | 2024-02-15 |
| Publishing country | United States |
| Document type | Journal Article |
| ISSN | 1520-5215 |
| ISSN (online) | 1520-5215 |
| DOI | 10.1021/acs.jpca.3c07450 |
| Database | MEDical Literature Analysis and Retrieval System OnLINE |
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