Assessment of Interstate Spin-Orbit Couplings from Linear Response Amplitudes.
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DOI: 10.1021/acs.jctc.6b01122
Abstract: In this work, we report benchmark spin-orbit calculations for a representative set of electronic states including π → π*, n → π*, and π → σ* and Rydberg states of organic molecules. Auxiliary many-electron wave… read more here.
Keywords: spin orbit; assessment interstate; linear response; orbit ... See more keywords