Using Computational Chemistry to Calculate Reaction Energies




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Project Description

We have projects that utilize computational chemistry to calculate reaction energies and other properties for organic, organometallic and bioorganic molecules. Reaction mechanisms, including novel bifurcation reaction pathways, are also studied. The computational methods utilized are based upon quantum mechanical calculations at various levels of approximation, from DFT (density functional theory) up to the most accurate CCSD and CCSD-F12 methods.

Undergraduate Contribution

Undergraduates have been fully involved in independent projects that utilize local Unix computers and supercomputers centers. Students learn to use the Unix/Linux operating system commands and the Gaussian and Molpro quantum calculation programs, together with the Molden and Gaussview 3-D input and output analysis software. Excel spreadsheets are used to analyze the numerical data produced.

Requirements/Application Instructions

A general familiarity with computers and Word and Excel is desirable. Special programming skills are not required, though script writing is useful. First Year and Organic Chemistry classes are useful.