From owner-chemistry@ccl.net Wed Apr 9 18:57:00 2014 From: "Zork Zou zorkzou[#]gmail.com" To: CCL Subject: CCL:G: How can I calculate force constants (k) by hessian matrix in Gaussian Message-Id: <-49905-140409185549-27554-ijH548GwCHD+P2WjXDQosg.@.server.ccl.net> X-Original-From: Zork Zou Content-Type: multipart/alternative; boundary=001a11330a742135b304f6a40065 Date: Wed, 9 Apr 2014 17:55:44 -0500 MIME-Version: 1.0 Sent to CCL by: Zork Zou [zorkzou!=!gmail.com] --001a11330a742135b304f6a40065 Content-Type: text/plain; charset=ISO-8859-1 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 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> > > --001a11330a742135b304f6a40065 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Hello Moein,

The problem may= be that either the mass-weighting of the force constant matrix or the=A0ren= ormalization of the eigenvectors is missing in your calculations.

Please see Eq. (1-8) in my recent paper: Theor Chem Acc (201= 4) 133:1451.

Best regards,
Wenli


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

Sent to CCL by: "Moein =A0Goodarzi" [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 constan= t 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
=A0Moein Goodarzi
Moein.goodarzi20[at]gmail.co= m
Institute for Advanced Studies in Basic Sciences (IASBS), Zanjan, Iran



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