COMPUTATION OF INTERMOLECULAR INTERACTIONS WITH A COMBINED QUANTUM-MECHANICAL AND CLASSICAL APPROACH

Hydrogen-bonded complexes for a series of organic compounds with water have been investigated using a combined quantum mechanical and molecular mechanical potential. The performance of this hybrid QM/MM approach is verified via comparison with ab initio 6-31G(d) calculations and with the empirical OPLS optimizations. Good accord in the predicted interaction energies between these methods was obtained.