CCL:G: EPR g-tensor with Gaussian
- From: Silviu Zilberman <silviu+/-Princeton.EDU>
- Subject: CCL:G: EPR g-tensor with Gaussian
- Date: Mon, 22 May 2006 15:26:06 +0200
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.