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A new approach is presented to improve the performance of semiempiricalquantum mechanical (SQM) methods in the description of noncovalentinteractions. To show the strategy, the PM6 Hamiltonian was selected, although,in general, the procedure can be applied to other semiempirical Hamiltoniansand to different methodologies. In this way, analytical corrections to PM6 werederived from fits to CCSD(T) - PM6 interaction energy differences. A set ofsmall molecules was selected as representative of the common functional groups,and intermolecular potential energy curves were evaluated for the most relevantorientations of interacting molecular pairs. The resulting method, calledPM6-FGC (from Functional Group Corrections), significantly improves theperformance of PM6 and previous corrected SQM methods, and shows the importanceof including a sufficient number of orientations of the interacting moleculesin the reference data set in order to obtain well-balanced descriptions.

A New Approach for Correcting Noncovalent Interactions in Semiempirical Quantum Mechanical Methods. The Importance of Multiple-Orientation Sampling