CCL:G: average binding energy per atom
- From: "mohamed maatallah"
<m.maatallah^ucam.ac.ma>
- Subject: CCL:G: average binding energy per atom
- Date: Fri, 17 Dec 2010 11:56:51 -0500
Sent to CCL by: "mohamed maatallah" [m.maatallah++ucam.ac.ma]
Dear colleagues, is there a method to determine the values of:
The average binding energy per atom (Eb),
average binding energy,
vertical electron affinity (EA),
values of vertical ionization potentials (IP),
the HOMO_LUMO gap (Gap),
> from a file out of DFT calculations performed on Gaussian 03 or 09?
best regards.