Basis set and method choice dependency in assigning atomic charge utilizing various population analysis schemes has been investigated. Dunning style basis sets from double zeta through quintuple zeta and Pople style basis sets along with three methods, HF, B3LYP, and PBE0 where utilized. Atomic charge was assigned using population analysis schemes including Mulliken, Löwdin, Natural, Atoms in Molecules, Hirshfeld, Merz-Kollman, CHELP, and CHELPG. Molecules investigated range in molecular bond polarity and size for evaluation of atomic charge derivation schemes for different chemical systems. Comparisons are made between assigned charges for the molecules investigated. Basis set and method choice dependencies for each of the population analysis methods are presented.

Deriving partial atomic charge from population analysis schemes: Effects of basis set quality and quantum mechanical approach

255th National Meeting (2018)

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