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Perturbation theory in the complete degenerate active space (CDAS-PT2)статья
Статья опубликована в высокорейтинговом журнале
Статья опубликована в журнале из списка Web of Science и/или Scopus- Авторы: Glebov Ilya O., Poddubnyy Vladimir V., Khokhlov Daniil
- Журнал: Journal of Chemical Physics
- Том: 161
- Номер: 2
- Год издания: 2024
- Издательство: AIP Publishing
- Местоположение издательства: United States
- Первая страница: 024114
- DOI: 10.1063/5.0211210
- Аннотация: Methods based on the multireference perturbation theory (MRPT) with the one-electron zeroth-order Hamiltonian are widely used for the description of excited states, for example, due to their relatively low computational cost. However, current methods have a common drawback—use of a model space with low size. In this article, we propose the MRPT method with the model space extended to the complete active space. The one-electron zeroth-order Hamiltonian suitable for this extension is formulated. The proposed method was applied to common models, such as LiF, ethylene, and trans-butadiene. It was shown to have accuracy superior to XMCQDPT2 in most cases, especially in the case of the small active space.
- Добавил в систему: Глебов Илья Олегович