jctc 03 2019

In our article, we present a time-dependent complete active space configuration interaction (TD-CASCI) approach embedded in a polarizable force field, MMPol. The present implementation of TD-CASCI/MMPol utilizes a direct matrix-vector contraction, allowing studies of large systems.

Link: pubs.acs.org/doi/10.1021/acs.jctc.8b01152

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MOLECOLAB - Research Group at the Department of Chemistry of the University of Pisa
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