Spin-orbit splitted excited states using explicitly-correlated equation-of-motion coupled-cluster singles and doubles eigenvectors

Bokhan, D.; Trubnikov, D.N.; Perera, A.; Bartlett, R.J.

Информация о цитировании статьи получена из Web of Science, Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 10 августа 2018 г.

Авторы: Bokhan Denis, Trubnikov Dmitrii N., Perera Ajith, Bartlett Rodney J.
Журнал: Chemical Physics Letters
Том: 698
Год издания: 2018
Издательство: Elsevier BV
Местоположение издательства: Netherlands
Первая страница: 171
Последняя страница: 175
DOI: 10.1016/j.cplett.2018.03.027
Аннотация: An explicitly-correlated method of calculation of excited states with spin-orbit couplings, has been formulated and implemented. Developed approach utilizes left and right eigenvectors of equation-of-motion coupled-cluster model, which is based on the linearly approximated explicitly correlated coupled-cluster singles and doubles [CCSD(F12)] method. The spin-orbit interactions are introduced by using the spin-orbit mean field (SOMF) approximation of the Breit-Pauli Hamiltonian. Numerical tests for several atoms and molecules show good agreement between explicitly-correlated results and the corresponding values, calculated in complete basis set limit (CBS); the highly-accurate excitation energies can be obtained already at triple-zeta level. (C) 2018 Elsevier B.V. All rights reserved.
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Spin-orbit splitted excited states using explicitly-correlated equation-of-motion coupled-cluster singles and doubles eigenvectorsстатья

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