Abstract:Following on from a previous work (Punter et al., IJQC 2019, 119, 23), pseudopotential sets are developed and tested for a variety of sp 2 and sp 3 carbon fragments. These fragments contain only one or two explicit protons and electrons, and make use of non-atom-centered potentials. They are tested with density functional theory calculations in a selection of chemical environments in which several physical characteristics, including orbital and first ionization energies, are found to be well reproduced.They ar… Show more
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