Scale factors of Gaussian type orbitals optimized in molecule’s local environments
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DOI: 10.1016/j.cplett.2020.138285
Abstract: Abstract For each atom of a molecule, we introduce the structure unit group (SUG) consisted of the atom (called as core-atom) and the neighbor atoms. The kinds of SUG are sampled from small molecules, and… read more here.
Keywords: type orbitals; orbitals optimized; factors gaussian; scale factors ... See more keywords