Accuracy and efficiency of electronic energies from systematic molecular fragmentation.
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.
Collins
Michael A
MA
Research School of Chemistry, Australian National University, Canberra ACT 0200, Australia. collins@rsc.anu.edu.au
Deev
Vitali A
VA