vibrational_modes
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=====Vibrational modes=====
In this section we describe how to calculatethe vibrational modes of molecules using Hessian matrix.
the Hessian matrix is the matrix of the second derivatives of energies with respect to geometry.
Vibrational modes are eigen values of the Hessian matrix.
vibrational_modes.1268137363.txt.gz · Last modified: 2011/02/18 13:14 (external edit)
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