| Abstract
| - In this study, we present a “black-box” method for fragmenting a molecule with a well-defined Kekulé orvalence-bond structure into a significant number of smaller fragment molecules that are more amenable tohigh level quantum chemical calculations. By taking an appropriate linear combination of the fragment energies,we show that it is possible in many cases to obtain highly accurate total energies when compared to the totalenergy of the full molecule. Our method is derived from the approach reported by Deev and Collins,43 but itcontains significant unique elements, including an isodesmic approach to the fragmentation process. Using amethod such as that described in this work it is in principle possible to obtain very accurate total energies ofsystems containing hundreds, if not thousands, of atoms as the approach is subject to massive parallelization.
|
