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vibrational_modes [2010/03/09 13:22] vlada created |
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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. | + |