Subject: Re: CCL:G:NICS ?

From: Alk Dransfeld <[email-masked]>
Date: Tue, 29 Jul 1997 18:45:26 +0200 (MET)

On Mon, 28 Jul 1997 19:24:35 Cheol Choi <[email-masked]> wrote:
> Subject: CCL:G:NICS ?
> Dear CCLers,
> Is anybody out there how to calculate the NICS (Negative
> nucleus-independent chemical shift) using G94 results?
> Thanks, > Cheol-Ho Choi > Georgetown Univ.

Dear Cheol,

the authors of the basic NICS paper (J. Am. Chem. Soc., 1996, 6317)
have a tool for generating NICS computation inputs at
http://www.ccc.uni-erlangen.de/local/tools/xyz2dmm93.html
and provide some background information on NICS at
http://www.ccc.uni-erlangen.de/research/published/at/WATOC96/nics/ .

The tool for generating NICS inputs for GAUSSIAN94
is under construction (comments are welcome) at
http://www.ccc.uni-erlangen.de/manuals/GAUSSIAN/NICS_input.html .

Looking forward to successful application of 
NICS as Simple and Efficient Aromaticity Probe

Best regards

A. Dransfeld

> -- 
> # ALK Dransfeld # Tel: +49 9131 85 6534 # 
> #                 FAX: +49 9131 85 6566 #
> # URL= http://131.188.128.1/~dransfld/  #
> 

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# ALK Dransfeld # Tel: +49 9131 85 6534 # 
#                 FAX: +49 9131 85 6566 #
# URL= http://131.188.128.1/~dransfld/  #