Equation-of-motion coupled cluster method for ionized states with partial inclusion of connected triples: Assessment of the accuracy in regular and explicitly-correlated approaches

Bokhan, D.; Trubnikov, D.N.; Musiał, M.; Bartlett, R.J.

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Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 26 ноября 2014 г.

Авторы: Bokhan D., Trubnikov D.N., Musiał M., Bartlett R.J.
Журнал: Chemical Physics Letters
Том: 611
Год издания: 2014
Издательство: Elsevier BV
Местоположение издательства: Netherlands
Первая страница: 173
Последняя страница: 178
DOI: 10.1016/j.cplett.2014.07.001
Аннотация: Equation-of-motion coupled cluster method for ionized states with partial inclusion of connected triples is implemented within both regular and explicitly-correlated approaches. The computational scaling of proposed scheme is N6, so the IP-EOM part is not more expensive than the underlying neutral-state CCSD calculation. Numerical results for the set of molecules and their ionized states are in good agreement with highly-accurate IP-EOM-CCSDT results. Comparison of predicted and experimental results for target ionization potentials shows an agreement between two sets with average deviation of ∼0.2 eV. Better agreement with IP-EOM-CCSDT results indicate that the most significant discrepancies may be related to the not enough accurate values of vertical ionization potentials, restored from experimental data. © 2014 Elsevier B.V.
Добавил в систему: Трубников Дмитрий Николаевич

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Equation-of-motion coupled cluster method for ionized states with partial inclusion of connected triples: Assessment of the accuracy in regular and explicitly-correlated approachesстатья

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