Re: Number of variables

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Re: Number of variables

From: Marcel Swart <m.swart_at_email.domain.hidden>
Date: Tue, 27 Mar 2001 17:58:06 +0200

>Hi all!!
>
>Does anybody knows what is the maximun number of variables
>allowed by ADF 2000 in a geometry optim. calculation?
>
>(We are trying to run a calculation (QM/MM) with a total number of
>atoms =1300, thus ~3600 geom. var. ADF stops just at the
>beginning, and gives the error message "too many variables")
>
>Thanks

Normally, the default number of atoms is 1000. This could be your problem.
You can change this in the settings file.

-- 
Marcel Swart
Theoretische Chemie (MSC) / Moleculaire Dynamica (GBB)
Rijksuniversiteit Groningen
Nijenborgh 4
9747 AG Groningen
The Netherlands
m.swart_at_chem.rug.nl
http://go.to/m.swart
Received on 2001-03-27 17:59:34

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