Distributed Multipole Analysis: Stability for Large Basis Sets

摘要: The distributed multipole analysis procedure, for describing a molecular charge distribution in terms of moments on the individual atoms (or other sites) molecule, is not stable with respect to change basis set, and indeed, calculated substantially unpredictably when set improved, even though resulting electrostatic potential changes very little. A revised procedure proposed, which uses grid-based quadrature partitioning contributions density from diffuse functions. stable, converge rapidly values as size increased.