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TOTAL ENERGY DISTRIBUTION MATRIX M
Siarhei
kurhuzenkau@gmail.com
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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Tue Nov 8 '11 1:38pm
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