Subject: Re: Gaussian and NMR properties

From: "Gert Kruger" <[email-masked]>
Date: Wed, 03 Mar 1999 11:51:41 +0200

Dear CCLers,

1.  Is it possible to compute the NMR properties (C13 and proton data) of only a specific selection of atoms in a large molecule.  Specifically a segment that you are interested in?

2.  It seems not possible to use the NMR command with the ONIOM method in Guassian 98?  It would have been nice to calculate the specific segment of interest at a high level and calculate the HMR properties of those atoms only (rest of the atoms at a low level and exclude that atoms from the NMR calculation).  Any hints?

Best wishes
Gert Kruger  

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Dr HG Kruger, Chemistry, University of Natal
P.O. Box 18091, Dalbridge 4014
Durban, South Africa.
tel:  +27-312603090, fax:  +27-31-2603091
email:  [email-masked]
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