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Explicitly correlated equation-of-motion coupled-cluster methods for excited and electron-attached statesстатья
Статья опубликована в высокорейтинговом журнале
Информация о цитировании статьи получена из
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Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
- Авторы: Denis Bokhan, Seiichiro Ten-no
- Журнал: Journal of Chemical Physics
- Том: 133
- Год издания: 2010
- Издательство: AIP Publishing
- Местоположение издательства: United States
- Первая страница: 204103-1
- Последняя страница: 204103-7
- DOI: 10.1063/1.3505637
- Аннотация: Based on the linearly approximated F12 coupled cluster singles and doubles [CCSD(F12)] model, equation-of-motion [EOM-CCSD(F12)] methods for electron affinities (EAs) and excitation energies (EEs) have been formulated and implemented. Extended electron-attachment and excitation operators are introduced for balanced descriptions of both neutral and electron-attached (or excited) states. In our implementation the cusp conditions are used for the definition of extended electron-attachment (excitation) operators. It is shown that EA-EOM-CCSD(F12) provides vertical electron affinities accurate to 0.1 eV compared to those in the complete basis set limit. Numerical tests conducted on a selection of small molecules have also shown notable improvement in Rydberg excitation energies compared to valence ones by the use of correlation factors. (C) 2010 American Institute of Physics.
- Добавил в систему: Бохан Денис Александрович