From owner-chemistry: at :ccl.net Fri Dec 17 13:28:00 2010 From: "Mikael Johansson mikael.johansson _ iki.fi" To: CCL Subject: CCL:G: average binding energy per atom Message-Id: <-43416-101217132458-30120-mcAn6TjSpmTqBmqSIVIYng[a]server.ccl.net> X-Original-From: Mikael Johansson Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed Date: Fri, 17 Dec 2010 20:24:48 +0200 (EET) MIME-Version: 1.0 Sent to CCL by: Mikael Johansson [mikael.johansson(!)iki.fi] Hello! Yes, but it is of course highly dependent on the input file of the calculation that produced the output file. A good textbook on the topic followed by a look in the manual would make for an excellent holiday pastime, I think. Have a nice day, Mikael J. http://www.iki.fi/~mpjohans/ On Fri, 17 Dec 2010, mohamed maatallah m.maatallah. .. .ucam.ac.ma wrote: > > 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.> >