|
ИСТИНА |
Войти в систему Регистрация |
ИСТИНА ЦЭМИ РАН |
||
Explicitly correlated Fock-space coupled-cluster singles and doubles method for (1,1), (0,2), and (2,0) sectorsстатья
Статья опубликована в высокорейтинговом журнале
Информация о цитировании статьи получена из
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 17 августа 2021 г.
- Авторы: Bokhan Denis, Bednyakov Alexander S., Musiał Monika, Perera Ajith, Trubnikov Dmitrii N.
- Журнал: Journal of Chemical Physics
- Том: 155
- Номер: 1
- Год издания: 2021
- Издательство: AIP Publishing
- Местоположение издательства: United States
- Первая страница: 014107-1
- Последняя страница: 014107-14
- Номер статьи: 014107
- DOI: 10.1063/5.0054830
- Аннотация: A linearly approximated explicitly correlated coupled-cluster singles and doubles model for the Fock-space coupled-cluster method has been formulated and implemented. An extension of the Fock-space wave operators is introduced in order to treat the short-range correlation effects for excited and doubly electron-attached states. We show that an effective reduction in the number of active virtuals can also be obtained by improving how the short-range correlation is treated. Numerical results to gauge the performance for valence and Rydberg excitation energies, double ionization potentials, and double electron attachment energies of several molecules are obtained. Statistical measures of the errors in excitation energies show that the explicitly correlated results are within 0.1 eV from the complete basis set limit already at the double-ζ level unless the excitation energies are too close to the ionization thresholds. Similar accuracy is seen for the double ionization potentials and double electron attachment energies.
- Добавил в систему: Трубников Дмитрий Николаевич