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Re: suggestion for Firefly 8.0

Slawomir Janicki
slawomir.janicki@comcast.net


Perhaps we could add some syntax to delete a specific function at from the $DATA set, i.e. define the basis set in $BASIS, define atoms in $DATA, and add a line like:
$DELBAS ATOM=C6 FUNCTN=xx $END
In my experience there are usually one or two offending functions that need to be removed by hand. They are fairly easy to identify from the output file, but removing them from the restart input file is tedious. I needed to use explicit basis sets for each atom in $DATA and delete just the few lines to be eliminated.
I used a MS Word macro to do the editing (I think I posted it to this forum), but it is still easy to make mistakes and checking the file is a headache especially with dozens of atoms and large basis sets.
Slawomir Janicki

On Wed Apr 13 '11 5:17pm, B. Koa wrote
--------------------------------------
>Dear Dr. Granovsky

>Linear dependency of basis sets make some difficulties and Users must change the basis sets in these cases. A magic remedy except changing the basis sets will ease our works. Also, only "distance" scan is available at present and including an option for scanning "angles" will be great and useful.    

>I appreciate Firefly group for all the help they gave us.

>Sincerely Yours
>B. Koa    


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