CCL:G: Frozen Cartesian Coordinates in Gaussian
- From: "Dipankar Roy"
<dipankarroy^_^iitb.ac.in>
- Subject: CCL:G: Frozen Cartesian Coordinates in Gaussian
- Date: Wed, 24 May 2006 07:21:09 +0530 (IST)
Sent to CCL by: "Dipankar Roy" [dipankarroy-x-iitb.ac.in]
Hi,
at the end of input file put the following
atom1(atom no.) atom2 atom3 atom4 F
hope that will work
-dipankar
> Sent to CCL by: "Laura Lynn Parker" [laura-parker(-)uiowa.edu]
> I would like to run an optimization in Gaussian while freezing several of
> the atoms' cartesian
> coordinates. I tried several styles of input according to the manual, and
> I either get error messages,
> or I get an optimization where the cartesian coordinates are deffinatly
> not frozen. (i.e. If I freeze 4
> atoms in a larger system and use the first 3 to reorient the starting and
> final geometry to the same
> coordinate system, the 4th atom is not in the same place.) My question is
> if anyone has
> successfully frozen cartesian coordinates in Gaussian, and if so, I would
> really appriciate an
> example input deck to work from.>
>
>
>
***********************************************
Dipankar Roy
Graduate Student of Prof. R. B. Sunoj
Computational Chemistry Laboratoty
Dept. of Chemistry
Indian Institute of Technology, Bombay
India - 400076
Phone: +91-22-2576-4130(lab)
***********************************************
GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE
GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT.
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