Subject: Summary: DFT package for chemical shielding

From: Jerry C C Chan <[email-masked]>
Date: Wed, 6 Mar 1996 08:30:08 +0800 (HKT)

Dear Netters,

	I would like to express my gratitude to all who response to my
question: what commercial available softwares which can be used to
calculate the chemical shielding constants of transition metal using
Density Functional Theory method, in addition to Gaussian94 and 
deMon-NMR1p0? 

Below please find some of the suggestions:

The UniChem package available from Cray can compute NMR chemical shifts
and shielding tensors using DFT. The method is similar to that published by
Salahub for his 'uncoupled' approximation and uses either IGLO or LORG.
Results from this method are generally pretty good for C; experience with
other elements is limited.

=======================================================
George Fitzgerald
Cray Research, Inc.            [email-masked]
Chem Manager
655E Lone Oak Dr.              1-612-683-3676
Eagan, MN 55121                1-612-683-3099 (fax)
=======================================================

There are a few codes that can routinely do nmr shielding 
calculations using DFT. In addition to Gaussian, you might want
to look at Turbomole, available from Biosym Software (now MSI), San Diego;
Cadpac6, available on request from Roger Amos, Cambridge - email 
[email-masked]; DGuass3.0, part of the Cray Soft Unichem package.

##############################################################################  
   Phillip Sinclair
   Royal Institution of Great Britain         Phone:  +44 (0)171-409-2992
   21 Albemarle Steet		              Fax:    +44 (0)171-629-3569
   LONDON W1X 4BS, UK                         email:  [email-masked]
##############################################################################  

You mentioned in your posting G94 and deMon.
I doubt that there is any other commercially available DFT-NMR code (yet).

I am currently working on a similar implementation project that is based
on the Amsterdam code ADF. Eventually, it will for sure end up in the 
commercially available version of ADF, but not in the very near future.
   In any case, please summarize your findings!

==============================================================================
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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