Methods for Soft Vibrational Mode Clusters

COMPUTATIONAL METHODS FOR SOFT VIBRATIONAL MODE CLUSTERS 

The ADMP equations of motion for the nuclei and density matrix are 

h is the one electron matrix in the non-orthogonal Gaussian basis and G (P ) is the two electron matrix for Hartree-Fock calculations, but for DFT it represents the Coulomb potential. The term Exc is the DFT exchange-correlation functional (for Hartree-Fock Exc = 0), while Vmn represents the nuclear repulsion energy. In the orthonormal basis, these matrices are h = etc., where the overlap 

Like CP, ADMP represents fictitious dynamics where the density matrix is propagated instead of being converged. The accuracy and efficiency is governed by the choice of the fictitious mass tensor, /i hence one must be aware of the limits on this quantity. We have derived two independent criteria [152,154] that place 

Secondly, the rate of change of the fictitious kinetic energy, 

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Computational Methods for Soft Vibrational Mode Clusters... 

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