The development of accurate and broadly applicable models for large molecules is a major challenge in quantum chemistry. We are presently developing a hierarchy of novel fragment-based methods for the accurate description of the electronic structure and properties of large molecules. The electronic energies, molecular geometries, reactive potential energy surfaces, and many spectroscopic properties of a variety of large molecules have been investigated by our new methods. We will describe the theory and implementation of our Molecules-in-Molecules (MIM) fragment-based method, and present results from novel applications on a range of large molecules and nanoscale systems.

Fragment-based models for calculating accurate potential energy surfaces and spectroscopic properties of large molecules and nanoscale systems

254th National Meeting (2017)

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