Subject: Re: CCL:program for calculating nuclear shielding

From: [email-masked] (Graham Hurst)
Date: Tue, 22 Nov 94 16:28:25 -0500

Bih-Yaw Jin <[email-masked]> writes:

> Hi, 
> 
> I'm looking for information on the program for calculating nuclear
> shielding by means of the CNDO or INDO method.  Any pointers, would be
> much appreciated. Please reply to my email address at 
> [email-masked].
> 
> Thanks,
> 	Bih-Yaw Jin

The HyperNMR program from Hypercube uses reparameterized CNDO or INDO
to calculate nuclear shielding, as well as spin-spin coupling constants.
Accuracy is improved, at the expense of parameterization difficulty
and loss of generality, by borrowing the idea of atom types from molecular
mechanics.  Thus, for example, instead of using the same parameters for
all carbons, different parameters are used depending on the chemical
environment of the carbon.

For product information about HyperNMR send email to [email-masked].
For questions on details of the science developed and implemented in
HyperNMR, please send email to Yufei Guo <[email-masked]>.

Cheers,

Graham
------------
Graham Hurst ([email-masked])
Hypercube Inc, 7-419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040
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