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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.


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