Molecular Electronic Structure Theory: Applications and Methods

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Henry "Fritz" Schaefer and Wesley D. Allen of the University of Georgia are supported by an award from the Theoretical and Computational Chemistry program to carry out research on the development of a new multi-reference coupled cluster theory and application of it to a number of chemical systems. The method will be used to explore a variety of prototypical chemical problems.The first principles description of molecular species begins with a theoretical examination of the appropriate electronic energy surface(s). Such potential energy surfaces, which describe the fundamental manner in which atoms and molecules interact, are critical to even a qualitative understanding of how chemical reactions occur. The present research has two aims, distinct but related. The first involves the development, testing, and calibration of new methods for the approximate solution of Schrödinger's Equation, the essential statement of molecular quantum mechanics. Secondly, these techniques and those previously developed here and elsewhere are being used to explore a variety of important prototypical chemical problems including nanoparticle generation and definitive structural characterization of protein building blocks. In addition to these applications, the work is having a broader impact through the training of a number of graduate students and the dissemination of the PIs' software package PSI.