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Research Abstracts Online
January 2009 - March 2010

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Gustavus Adolphus College
Department of Chemistry

PI: Jonathan M. Smith

Simulation of Resonance Raman Spectra Using Consistent Excited State Gradients With Inclusion of Solvent Effects on Gradients and Vibrational Frequencies

Resonance Raman spectra contain detailed information about excited state molecular dynamics, molecular conformation, and, often, local solvent environment. The simulation of resonance Raman spectra requires detailed ground and excited electronic state quantum mechanical calculations. Solvent vibrational frequency shifts require a good treatment of solvent as available in the SM8 solvation model coupled to explicit solvation. This project combines state-of-the-art excited state treatment with a well-tuned solvent treatment.