Subject: How to freeze selected cartesian coordinates in Gaussian?

From: Maija Lahtela <[email-masked]>
Date: Tue, 23 Nov 1999 07:03:51 +0200

Dear CCLers,

I would appreciate your help in my problem dealing with frozen cartesian  
coordinates with Gaussian 98. I have read the manual and tried in
different ways without luck.

The problem is that I would like to froze some of my carteesian
coordinates and the rest of the coordinates should move freely.
But how this should be done in my input-file ?

Thanks in advance!

Yours,

Maija Lahtela-Kakkonen

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Maija Lahtela-Kakkonen
Researcher
CSC-Center for Scientific Computing
Tekniikantie 15 a D
P.O.Box 405
FIN-02101 ESPOO FINLAND
TEL 358-9-4572079
FAX 358-9-4572302
E-MAIL [email-masked]
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From: uccatvm <[email-masked]>
Date: Tue, 23 Nov 1999 11:49:33 +0000 (GMT)

Dear Maija,

> But how this should be done in my input-file ?

Did you have a look at the AddRedundant (or ModRedundant) option?
It is not so difficult to use; just add "opt=AddRedundant" to the
route section, and after the specification of the coordinates,
list which ones you want frozen. For example, 

1 2 F   freezes the 1-2 distance
1 2 3 F freezes the 1-2-3 angle.

Hope this helps,

Tanja
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