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Keywords for Module AOFORCE

This module calculates analytically harmonic vibrational frequencies within the HF- or (RI)DFT-methods for closed-shell and spin-unrestricted open-shell-systems. Broken occupation numbers would lead to results without any physical meaning. Note, that RI is only used partially, which means that the resulting Hessian is only a (very good) approximation to exact second derivatives of the RIDFT-energy expression. Apart from a standard force constant calculation which predicts all (allowed and forbidden) vibrational transitions, it is also possible to specify certain irreps for which the calculation has to be done exclusively or to select only a small number of lowest eigenvalues (and eigenvectors) that are generated at reduced computational cost.



Subsections

TURBOMOLE 15888