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Re: TOTAL ENERGY DISTRIBUTION MATRIX M

Alex Granovsky
gran@classic.chem.msu.su

Hi,

look at this:

http://www.ifpan.edu.pl/~kisiel/vibr/vibr.htm

You may find programs fconv and vibca very useful and they accept Firefly outputs.

Kind regards,
Alex Granovsky



On Tue Nov 8 '11 1:38pm, Siarhei wrote
--------------------------------------
>Hi!
>I use Firefly to calculate equilibrium geometry and IR spectra and I want to obtain PED (potential energy distribution) matrix. In output file I've found a TOTAL ENERGY DISTRIBUTION MATRIX M.
>Can I use this matrix instead of PED or these matrices are in some way connected? How is this matrix calculated?
>And how can I calculate PED using the output of Firefly?

>Many thanks in advance for your help.

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