CCL:G: To perform constrained Optimization.
- From: Esteban Gabriel Vega Hissi <egvega[A]gmail.com>
- Subject: CCL:G: To perform constrained Optimization.
- Date: Wed, 2 Jun 2010 16:32:00 +0200
If you do so, fixing xyz positions of 2 atoms your don't
let them move at all, so there will be other variables involving other atoms
that won't optimize , and what you want to fix is only the distance between
I insist that reduntant coordinates can be used.
Esteban G. Vega
On Wed, Jun 2, 2010 at 1:32
PM, Morad El-Hendawy m80elhendawy ~~ yahoo.com <owner-chemistry[A]ccl.net>
A good way to fix two unbonded atoms at a
particular distance during the optimization is doing partial optimization using
opt=z-matrix. Generate the coordinates of your molecule as Z-matrix and then as
Cartesian coordinates. Copy XYZ values
for both atoms then past in their corresponding positions in Z-matrix i.e. mixed
coordinates. By this method you gave constant values for the positions of these
atoms during the optimization. Opt=z-matrix is necessary for such input
--- On Tue, 6/1/10, santhanamoorthi N
santhanamoorthi[#]rediffmail.com <owner-chemistry-x-ccl.net> wrote:
From: santhanamoorthi N santhanamoorthi[#]http://rediffmail.com" target="_blank">rediffmail.com
Subject: CCL:G: To perform
To: "El-Hendawy, Morad Metwally " <m80elhendawy-x-yahoo.com>
Date: Tuesday, June 1, 2010, 12:03 PM