Integrated Multiscale Multilevel Approach to Open Shell Molecular Systems
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DOI: 10.1021/acs.jctc.2c00805
Abstract: We present a novel multiscale approach to study the electronic structure of open shell molecular systems embedded in an external environment. The method is based on the coupling of multilevel Hartree–Fock (MLHF) and Density Functional… read more here.
Keywords: open shell; molecular systems; shell molecular; integrated multiscale ... See more keywords