Computational approaches for non-bonded interactions

C. David Sherrill, Department of Chemistry, Georgia Institute of Technology

Non-bonded interactions govern molecular recognition, self-assembly, biomolecular structure, and drug docking.  However, most standard computational methods fail to accurately describe these interactions due to the difficulty in modeling weak dispersion (van der Waals) terms.  Large-basis coupled-cluster computations have allowed the generation of high-quality results for prototype systems featuring non-bonded interactions.  Not only do these computations shed light on the fundamental nature of pi-pi, CH/pi, SH/pi, interactions, etc, but they also allow us to test approximate methods suitable for modeling much larger systems.  Various ab initio, empirical, and semi-empirical approximations have been assessed for their reliability in computing non-bonded interactions.  Of particular interest is the spin-component-scaled coupled-cluster (SCS-CCSD) approach recently introduced by our group.

Oral