On Fri, Oct
31, 2008 at 6:20 PM, Radek Kaminski rkaminski.rk.,+,.
gmail.com <owner-chemistry,+,ccl.net> wrote:
Sent to CCL by: "Radek Kaminski" [rkaminski.rk^gmail.com]
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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