Monday, 13 July 2015

quantum chemistry - How to calculate wavenumbers of normal modes from the eigenvalues of the Cartesian force constant matrix?


I would like to get the wavenumbers (Frequencies -- in Gaussian) from the eigenvalues of the force constant matrix (Force constants in Cartesian coordinates: in Gaussian).


Could someone please explain how to perform this calculation? The Cartesian force constants are given in Hartrees per Bohr squared, while the wavenumbers are in $\pu{cm^-1}$.




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