Subject: NMR shielding tensor w/ Gamess?

From: Yugal Sharma <[email-masked]>
Date: Mon, 16 Oct 2000 13:54:19 -0400

Hi,

I am just getting started with Gamess, and am interested in comparing
NMR shielding tensor calculations using Gaussian98 with results
obtained from Gamess.  However, it is not clear to me from reading the
manual whether Gamess has a facility to do this.  From within G98, the
input file would look something like:

$ RunGauss
# HF/6-311G** NMR=GIAO Iop33(10=1) NOSYMM
.
[optimized geometry coordinates would go here]
.

I am not sure if I can generate an equivalent input file for Gamess,
so as to compare the resulting NMR shielding tensor values for the
same molecule using these different software.  Is there somewhere
anyone  could point me to get more information?  I've scoured the net
and haven't come up with much.  Or perhaps Gamess does not contain
this functionality for calculation of NMR shielding tensor
values?  Thank you very much for your time.

                         Best regards,
                               Yugal