From owner-chemistry@ccl.net Mon May 22 08:32:00 2006
From: "Silviu Zilberman silviu]_[Princeton.EDU" <owner-chemistry-x-server.ccl.net>
To: CCL
Subject: CCL:G: EPR g-tensor with Gaussian
Message-Id: <-31802-060522082658-1144-s8GnYuPjs9hoPW+DDRCnkg-x-server.ccl.net>
X-Original-From: Silviu Zilberman <silviu+/-Princeton.EDU>
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Date: Mon, 22 May 2006 15:26:06 +0200
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Sent to CCL by: Silviu Zilberman [silviu]~[Princeton.EDU]
Dear All,

I would like to do some calculations of EPR g-tensor with Gaussian03, 
for some Fe complexes. I found the Gaussian manual somewhat unclear. It 
states that using Prop EPR one can get the hyperfine coupling constants, 
but it's not clear to me how to get the g-tensor.

I would like to know what are the keywords and options that control the 
EPR g-tensor calculation. In addition I would appreciate comments on the 
proper basis set for these calculations? I found basis sets called 
EPR-II and EPR-III, which sound like a natural choice. Are these basis 
sets suitable for Fe complexes?

Thanks, Silviu.