Alex Granovsky
gran@classic.chem.msu.su
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
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>Dear FF users,
>Can we calculate EVA spectral descriptor in Firefly?
>Thanks in advance