Subject: Re: Principles / Maths / Papers on mixed Z and cartesian gradient vectors

From: A J Turner <[email-masked]>
Date: Sat, 2 Sep 1995 14:37:10 +0100 (BST)

Hi!

I am interested it anyone knows of good publications covering the 
mathamatical basis behind mixed cartesian and z-matrix optimisation.
Also any info on the practical implemetation of this would be very helpfull.

Whilst it is clearly posible to achieve this by simply mapping the 
z-matrix into cartesian space, it is the possibility of generating 
a gradient vector that contains references to x,y,z of some centres and 
r,a,t for others that is of particular interest.  Mainly the interest is 
caused by the often more quadratic surface given by plotting in z 
coordinates.

As a small aside, has anyone experiance of plotting energy against normal 
coordinates?

Thanks for your attention

All the best

Alex

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