CCL:G: How can I calculate force constants (k) by hessian matrix in Gaussian

[Zork Zou <zorkzou ~ gmail.com>]

Hello Moein,

The problem maybe that either the mass-weighting of the force constant matrix or the renormalization of the eigenvectors is missing in your calculations.

Please see Eq. (1-8) in my recent paper: Theor Chem Acc (2014) 133:1451.

Best regards,

Wenli

On Wed, Apr 9, 2014 at 12:36 AM, Moein Goodarzi moein.goodarzi20/./gmail.com <owner-chemistry(a)ccl.net> wrote:

Sent to CCL by: "Moein  Goodarzi" [moein.goodarzi20]^[gmail.com]
I can fine Cartesian force constant matrix in check-point file of Gaussian. I am trying to obtain vibration force constants by Cartesian force constant matrix. I diagonalized this matrix to obtain vibrational force constants. However, I cannot get the same force constants like the Gaussian results (in mdyne/angstrom unit).

Sincerely
 Moein Goodarzi
Moein.goodarzi20[at]gmail.com
Institute for Advanced Studies in Basic Sciences (IASBS), Zanjan, Iran



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