CCL: How to analyse Esigma,Epi, Eprep-ADF fragment analysis

Hi,

I assume that you performed an EDA of an arbitrary decomposition of your complex. So by chosing a compatible point symmetry group the program automatically separates the orbital interaction term into contributions of the irreducible representations.

You can try an ETS-NOCV too. Here you can visualise the deformation densities, which then can be assigned to a sigma or pi symmetric bonding interaction.

For the preparation energy you have to optimise the structures of your fragments. The energy difference between the relaxed and unrelaxed fragments is the preparation energy.

I hope that will help you.
Marc



"Radhika Narayanan nair radhika.narayanan.n^gmail.com" <owner-chemistry_-_ccl.net> schrieb:

Sent to CCL by: "Radhika Narayanan nair"
 [radhika.narayanan.n|,|gmail.com]
Dear all,
I am dealing with metal N-heterocyclic
 carbene complexes.I have problem with analyzing Esigma,Epi, Eprep from ADF
 fragment results.Can you please suggest me how to analyze these values from the
 output file.
Thanks in advance.
Sincerely,
Radhika.N




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