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** Re^2: TOTAL ENERGY DISTRIBUTION MATRIX M **
Alex Granovsky

gran@classic.chem.msu.su

Hi again,One more comment:

The TOTAL ENERGY DISTRIBUTION MATRIX M is the same as the P.E.D.

matrix. The use of vibca program I mentioned above can however be

insightful as vibca provides some additional information.

Hope this helps,

Alex Granovsky

On Thu Nov 10 '11 4:35pm, Alex Granovsky wrote

----------------------------------------------

>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.

Tue Nov 15 '11 2:12pm

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