Description of spin-orbit coupling in excited states with two-component methods based on approximate coupled-cluster theory

The Journal of Chemical Physics
Katharina Krause, Wim Klopper

Abstract

A generalization of the approximated coupled-cluster singles and doubles method and the algebraic diagrammatic construction scheme up to second order to two-component spinors obtained from a relativistic Hartree-Fock calculation is reported. Computational results for zero-field splittings of atoms and monoatomic cations, triplet lifetimes of two organic molecules, and the spin-forbidden part of the UV/Vis absorption spectrum of tris(ethylenediamine)cobalt(III) are presented.

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Citations

Feb 18, 2016·Journal of Chemical Theory and Computation·Benjamin Helmich-ParisChristoph van Wullen
May 10, 2016·Journal of Chemical Theory and Computation·Katharina KrauseWim Klopper
Apr 10, 2017·The Journal of Chemical Physics·Zhanli CaoMingli Yang
Aug 4, 2018·Physical Chemistry Chemical Physics : PCCP·Chetana Badala ViswanathaChristof Hättig
May 18, 2020·The Journal of Chemical Physics·Sree Ganesh BalasubramaniJason M Yu
Mar 29, 2020·Journal of Computational Chemistry·Joseph M Kasper, Xiaosong Li

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