Re: GU: IFREEZ using

[Joon Shik You <achilles@glue.umd.edu>]

On Mon, 25 Mar 1996, Stanislaw Kucharski wrote:

> Hi, 
> 	I am looking for examples of using IFREEZ command in RUNTYP 
> OPTIMIZE to keep one or more variables constant while optimizing 
> all others. The INPUT.DOC and REFERENCE.DOC files treat this option
> shortly and there is no example of using this command among bench and
> example files. Any comment and/or example input files using IFREEZ
> would be appreciated. 
> 
> Stanislaw Kucharski
>


 From the manual:

 Example - a nonlinear triatomic, atom 2 in the middle:
                $ZMAT IZMAT(1)=1,1,2,  2,1,2,3,  1,2,3  $END
          This sets up two bonds and the angle between them.
          The blanks between each coordinate definition are
          not necessary, but improve readability mightily.

 IFREEZ = array of internal coordinates to freeze.
                   For example, IFREEZ(1)=1,3 would freeze the two
                   bond lengths in the $ZMAT example, while
                   optimizing the angle.  You cannot freeze
                   coordinates using Cartesian coordinates.

 Good luck!
______________________________________________________________________
HEALING WITH LOVE
Joon Shik You 
Dept. of Chemistry and Biochemistry, University of Maryland College Park
Mail to achilles@chem.umd.edu [WWW, http://mineral.umd.edu/~achilles]