J.M. Bowman,* X. Zhang, and A. Brown
J. Chem. Phys. 119, 646-650.
Publication year: 2003

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 H5O+2 and then discuss its potential advantages over the standard Hessian-based approach for large molecules.