CCL:G: ADF, Gaussian and orbital enegies

In Gaussian output, search for [occ./virt.] eigenvalues. Those values are orbital energies.

On Fri, Oct 31, 2008 at 6:20 PM, Radek Kaminski rkaminski.rk.,+, <owner-chemistry,+,> wrote:

Sent to CCL by: "Radek  Kaminski" [rkaminski.rk^]
Hi Everybody,

I was wondering about the possibility of calculating and comparing the orbital energies (e.g. HOMO, LUMO) for different type of compounds using data obtained from ADF or Gaussian programs. I know that in ADF the total energy is given as referred to the atoms calculated at the beginning but what about Gaussian? The second, how to compare such energies for different molecules?

Thanks for help.

All the best

Radek Kaminski

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