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Date: Fri, 01 Jul 2005 11:34:13 +0200
From: Andreas Klamt <klamt@cosmologic.de>
Subject: Re: Cosmo with actinides
In-reply-to: <000201c57dba$3e9f8d40$ba3fa082@SHLB113BDixon>
To: David A Dixon <dadixon@bama.ua.edu>,
        "'Wander, Mathew C'" <mathew.wander@pnl.gov>
Cc: nwchem-users@emsl.pnl.gov, Diedenhofen <Diedenhofen@cosmologic.de>
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Hi Dave, Hi Matthew,

just accidentally I just got memeber of this list since we want to use 
the ECCE program.
Unfortunately I have not been informed about the details of the COSMO 
implementation in NWChem, but from my experience COSMO should normally 
asssist SCF convergence. I am quite opimistic that in TURBOMOLE there 
would not be problems with such job. It is not my intention to convert 
you to TURBOMOLE users, but it may be interesting to see whether your 
job runs with TURBOMOLE/COSMO.

I do absolutely not understand the sentence "The results for COSMO 
convergence depend on the charge."  COSMO should especially assisit 
convergence for highly charged systems and it should run well with all 
kinds of charges.

Best regards

Andreas Klamt (Author of COSMO)

David A Dixon wrote:

> It strongly depends on the compound and what you are trying to do. 
> Have you run the gas phase structures yet? Have you talked to Bert 
> deJong yet? We have run lots of clusters containing U so you should 
> check with Bert to make sure you are not duplicating work. The results 
> for COSMO convergence depend on the charge.
>
>     -----Original Message-----
>     *From:* owner-nwchem-users@emsl.pnl.gov
>     [mailto:owner-nwchem-users@emsl.pnl.gov] *On Behalf Of *Wander,
>     Mathew C
>     *Sent:* Thursday, June 30, 2005 3:57 PM
>     *To:* nwchem-users@emsl.pnl.gov
>     *Subject:* Cosmo with actinides
>
>     Hi
>
>     I am having difficulty running cosmo with Uranium clusters, I can
>     get the calculation to run, but the wavefunciton does not
>     converge. Has anyone set up and run a NWchem job with actinides?
>     How did you set up the job? All help is appreciated. Thank you
>     very much.
>
>     Matthew
>

-- 
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Dr. habil. Andreas Klamt
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Fax:  +49-2171-73168-9
e-mail: klamt@cosmologic.de
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