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The following article appeared in The Journal of Chemical Physics 119, 646-650 (2003) and may be found at J.M. Bowman et al., J. Chem. Phys. 119, 646 (2003).
Normal-mode Analysis Without the Hessian: A Driven Molecular-Dynamics Approach isomerization
J.M. Bowman, X. Zhang, and Alex Brown
Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, GA 30322
Abstract
We point out that normal modes and frequencies of molecules and molecular complexes can be obtained directly from a harmonically driven molecular dynamics cacluation. We illustrate this approach for HOD and H5O2+ and then discuss its potential advantages over the standard Hessian-based approach for large molecules.
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Last updated August 8, 2003.