Approximate ab initio energies by systematic molecular fragmentation

Abstract

A scheme is introduced for generating a hierarchy of molecular fragmentations by which the total electronic energy can be approximated from the energies of the fragments. Higher levels in the hierarchy produce molecular fragments of larger size and approximate the total electronic energy more reliably. A correction to account for nonbonded interactions is also presented. The accuracy of the approach is tested for a number of examples, and shown to be essentially independent of the level of ab initio theory employed. The computational cost increases linearly with the size of the molecule. Show more