Subject: CCL:G: To perform constrained Optimization.
Date: Wed, 2 Jun 2010 04:32:45 -0700 (PDT)
Dear Santhanamoorthi, 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 file. Cheers, Morad
---
On Tue, 6/1/10, santhanamoorthi N santhanamoorthi[#]rediffmail.com
<owner-chemistry~!~ccl.net> wrote:
From: santhanamoorthi N santhanamoorthi[#]rediffmail.com
<owner-chemistry~!~ccl.net> Subject: CCL:G: To perform constrained
Optimization. To: "El-Hendawy, Morad Metwally "
<m80elhendawy~!~yahoo.com> Date: Tuesday, June 1, 2010, 12:03
PM
Sent to CCL by: "santhanamoorthi N"
[santhanamoorthi]-[rediffmail.com] Is it Possible to fix the two unbonded
atoms at a particular distance while optimization? For example, in Dipeptide, i
want to fix the Two oxygen atoms at a particular distance. Is it possible in
Gaussian?
Thanks in Advance
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