Normal-mode analysis without the Hessian: A driven molecular-dynamics approach

摘要

We point out that normal modes and frequencies of molecules and molecular complexes can be obtained directly from a harmonically driven molecular dynamics calculation. We illustrate this approach for HOD and H5O2+ and then discuss its potential advantages over the standard Hessian-based approach for large molecules. (C) 2003 American Institute of Physics. [References: 12]