Subject: Re: CCL:G:query....Z-matrix

From: A J Turner <[email-masked]>
Date: Sat, 15 Feb 1997 13:23:53 +0000 (GMT)

Hi!

Unless you use opt=zmat it does not matter as the algorithum will covert 
>from z => carts and then to redundant internals.
It make no difference to the minimisation if you put in dummies or not - 
as long as the structure you come up with puts all the chemical atoms in the correct 
place.  I am not so sure about the idea that the redundant internal 
optimiser is OK for TS searches.  I would still go for an EF search in 
cartesian coordinates. 
See papers by Jorgensen and/or J Baker.

Best wishes

Alex

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