T. Daniel Crawford of Virginia Polytechnic Institute and State University is supported by the Theoretical and Computational Chemistry Program to develop methods to provide accurate predition of the optical properties of large chiral molecules. The methods are based on a gauge- and origin-invariant reformulation of coupled cluster theory. This approach is systematically testable and convergent. A reduced-scaling implementation of this method is under development that will allow calculations of molecules with up to several dozen atoms. Applications include calculations of optical rotation and circular dichroism spectra, and direct comparison with experiment. This work is having a broader impact in that the methods developed in this work are freely available through the PSI3 program suite. Success in implementing the proposed methods will provide valuable insight in assigning absolute stereochemistry of natural products. Educational efforts include training the next generation of scientists in a set of skills related to computational science. The educational laboratory program is being expanded to include computational laboratory experiments at the undergraduate level.
