Accurate treatment of nonbonded interactions within systematic molecularfragmentation

摘要

The accuracy of the systematic fragment approach to the estimation of molecular electronic energiesis enhanced by a significantly improved treatment of nonbonded interactions between molecularfragments. Distributed electrostatic interactions, pairwise dispersion interactions, and many-bodyinduction are evaluated from ab initio calculations of small molecular fragments. The accuracy ofthe complete approach is reported for a large sample of typical neutral organic molecules.