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Re^5: SAMPLE IS NOT GETTING OPTIMIZED AT ALL...

Alex Granovsky
gran@classic.chem.msu.su


Dear Siddheshwar,

>Thank you Alex Sir for Firefly version 8. Your efforts are
> highly valued. This new file will work on Firefly8 now. :)
That is good to know.

>Dear Sir,
>I have failed to find DLC=.t. in the sample file I attached.
> Please could you make the change in the file and send it to me?
> I even went through the suggested thread, but could not find a
> sample file. DLC comes under $zmat as I have checked from the
> manual. Please help.

With Firefly 8, DLCs are turned on by default if one
specifies nonzero nzvar but does not provide any $zmat
input. To disable DLCs one either need to specify nzvar=0
(this is the default setting), or to provide an alternative
z-matrix setting nzvar to valid value and either providing
$zmat input or specifying coordinates using coord=zmat style
of $data group.

Most likely, this behavior was the origin of the confusion.

Kind regards,
Alex Granovsky



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