[Columbus] lic.pl and liic.x program related

[Hans Lischka]

Hi Prabash,
The procedure you want to use is correct. The Pulay coordinates are well 
suited for that purpose. You should only check whether the 
transformation to these coordinates works. You could also check the 
geometries with Molden, if they are what is expected.
Best regards, Hans

On 8/4/2023 8:29 AM, prabhash mahata via Columbus wrote:
> Hi  , In columbus, what is the basic of difference of the use of 
> lic. pl and liic. x  ? I am stretching one bond with $COLUMBUS/lic. pl 
> providing geom. ini and geom. last using this option LIIC - 
> TRANSFORMATION THROUGH PULAY INTERNAL COORDINATES. 
> Hi ,
> In columbus, what is the basic of difference of the use of lic.pl 
> <https://urldefense.com/v3/__http://lic.pl__;!!KGKeukY!yoJXkLTaEhNOcbHWhn54PfN9Tk5UCxJ9yiYkWthpEwPoTc9OIiBH-vJeGyBXfBON8W812ZxFSQZ7jMR_MYapDu6NJ9h7$> 
> and liic.x  ?
>
> I am stretching one bond with $COLUMBUS/lic.pl 
> <https://urldefense.com/v3/__http://lic.pl__;!!KGKeukY!yoJXkLTaEhNOcbHWhn54PfN9Tk5UCxJ9yiYkWthpEwPoTc9OIiBH-vJeGyBXfBON8W812ZxFSQZ7jMR_MYapDu6NJ9h7$> 
> providing geom.ini and geom.last using this option LIIC - 
> TRANSFORMATION THROUGH PULAY INTERNAL COORDINATES.  Am I doing correctly ?
> Thanks,
> Prabhash
> *Prabhash Mahata*
> Department of Chemistry
> Johns Hopkins University
> Baltimore, MD, USA
>
>
>
>
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