Fragment method for calculating the characteristics of the electronic states of very complex molecules

Abstract

A simple method of forming an energy matrix is suggested for solving the problem on the electronic states of arbitrarily large molecular systems consisting of large separate fragments that are quite stable in their characteristics. It is shown that the appropriate data on fragments can be recorded in a form suitable for storage in databanks. As a result, the determination of the eigenfunctions and energy levels corresponding to the electronic motions is logically similar to the conventional linking technique that forms a molecule from fragments.