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Re: How to locate the density of states information in o/p file??

Alex Granovsky
gran@classic.chem.msu.su


Hello,

Firefly does not compute DOS directly. As far as I understand
DOS can be easily computed from the data on orbital energies
and this is exactly what GaussSum does.

Perhaps the simplest way to extract orbital energies from Firefly's
output is to use ChemCraft (if you do not have ChemCraft you can
use a trial version):

Open output file, then go to

Tools -> Orbitals -> Show MO energies diagram

then use copy-pasting.

Hope this helps.

Kind regards,
Alex Granovsky






On Fri May 31 '13 8:14pm, Siddheshwar Chopra wrote
--------------------------------------------------
>Dear sir,
>I directly plot the DOS from firefly o/p filbbje, using Guasssum software. But honestly speaking I can't locate the info. In firefly o/p file. The text file from gausssum seems to tedious to be reused. Please help. I need the data in a simpler format.

>Regards,


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