On the calculation of London–Van der Waals interactions in a monopole‐bond polarizability approximation with application to interaction between purine and pyrimidine bases

Abstract

Abstract Methods for calculating intermolecular interaction energies are evaluated in a specific application to double‐stranded DNA‐like configurations between bases. The total interaction is decomposed in such a way, that existing methods can be hybridized so that each method can be utilized to its best advantage. In addition, a new method is suggested for the computation of the dispersion interaction between the σ‐electron system of one molecule and the π‐electron system of the other. Results of various approaches applied to base pairs and double‐stranded dimers are summarized and compared in a number of tables.