Subject: Re: x,y,z vs. internal coordinates

From: Krzysztof Radacki <[email-masked]>
Date: Tue, 21 Jul 1998 22:19:43 +0200

At 02:48 PM 17.07.1998 +0900, you wrote:
>Dear Sir:
>
>        I ask about the following.
>
>(1)  The optimization using x,y,z coordinates is faster than that using
>internal coordinates.
>
>(2)  Do you experience that the optimization using x,y,z coordinates
>converges  unexpected optimized structure ?   The optimization using
>internal coordinates is more safe than the optimization using x,y,z
>coordinates ?
>
I would say in both question contrary. Imternal coordinates are faster
(useing symmetry and reduced amounts of variable like all 3 bonds on Me)
but not always stable (good exp. if in Gaussian you will have angle near 0
or 180 degree).

regards
           Krzys Radacki

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