Accuracy and efficiency of electronic energies from systematic molecular fragmentation

• DOI: 10.1063/1.2347710
• Publication Date: 2006-09-08T23:03:55Z
• Authors: Michael A. Collins; Vitali A. Deev
• Keywords: Computational efficiency; Electronic energies; 0103 physical sciences; Computational methods; Electron energy levels; Molecular fragmentation; Keywords: Computational complexity; Computer simulation; Molecular dynamics; Molecular structure; 01 natural sciences

A systematic method for approximating the ab initio electronic energy of molecules from the energies of molecular fragments is tested on a large sample of typical organic molecular structures. The detailed methods, including some additional refinements for molecular rings and long range interactions, are described. The accuracy and computational efficiency of the systematic hierarchy of methods are reported.