CCL:G: Basis Set Question
- From: "Thomas Gkourmpis"
<thomas.gkourmpis_._borealisgroup.com>
- Subject: CCL:G: Basis Set Question
- Date: Fri, 12 Mar 2010 09:23:38 -0500
Sent to CCL by: "Thomas Gkourmpis"
[thomas.gkourmpis=-=borealisgroup.com]
Hi
I'm using Gaussian and I am trying to do an optimisation and frequency
calculation on peroxide radicals like 2-(tert-butylperoxy)butoxy radical or
tertbutoxy radical using hartree-Fock Theory.
Which basis set do you think will be the best to use?
Thank you very much
Thomas Gkourmpis