Subject: NMR shift calculation (G94)?

From: <[email-masked]>
Date: Fri, 10 Nov 1995 17:03:42 -0700 (MST)

Hi everybody,

this is a question to the GAUSSIAN user's community.

   I understand that G94 can calculate NMR chemical shifts with
the GIAO scheme. Now I would like to know whether the shift
calculation is possible only on some levels of theory,
and if so, on which ones. E.g., I don't think that -- say --
Coupled Cluster methods and shift calculations are compatible
yet in G94. In particular, I'd like to know wether G94/DFT and
shift calculations go together or not.

   Any references to papers using G94 for shift calculations would be 
of interest, too.

   I am not a GAUSSIAN user, therefore I thought I ask the net;
I do so out of pure curiosity. For my part, I am working on the development
of a DFT-GIAO method for the chemical shift (shielding, to be more
precisely). It is therefore interesting to know what other people out
there are doing.

Thank you and have a nice weekend!    Yours, Georg

P.S. Please reply to me; I shall summarize to the net as usual.

==============================================================================
Georg Schreckenbach                      Tel: (Canada)-403-220 8204
Department of Chemistry                  FAX: (Canada)-403-289 9488
University of Calgary                    Email: [email-masked]
2500 University Drive N.W.,  Calgary,  Alberta,  Canada,  T2N 1N4
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