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Re: EVA desciptor

Alex Granovsky
gran@classic.chem.msu.su


Dear Alisher,

It is possible to compute EVA descriptors using Firefly;
you just need to optimize the molecule using runtyp=optimize
and then calculate frequencies using runtyp=hessian.
After that, you need to follow procedure described here:

http://eprints.whiterose.ac.uk/3574/1/willetts10.pdf

Hope this helps.

Kind regards,
Alex Granovsky


On Wed May 7 '14 8:57am, Alisher wrote
--------------------------------------
>Dear FF users,
>Can we calculate EVA spectral descriptor in Firefly?
>Thanks in advance


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