From owner-chemistry _-at-_)ccl.net Tue Apr  7 04:52:01 2009
From: "Marcel Swart marcel.swart=icrea.es" <owner-chemistry ~~ server.ccl.net>
To: CCL
Subject: CCL:G: Iodine basis set
Message-Id: <-39021-090407042021-25631-QQy4IEwT9EjYoHn+quN3Bw ~~ server.ccl.net>
X-Original-From: Marcel Swart <marcel.swart^_^icrea.es>
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Date: Tue,  7 Apr 2009 10:18:37 +0200
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Sent to CCL by: Marcel Swart [marcel.swart(_)icrea.es]
Go to http://bse.pnl.gov/bse
where you can select iodine and see which basis sets are
available for it, and then choose one of them.

Quoting "aps1968##googlemail.com" <owner-chemistry^^^ccl.net>:

>
> Sent to CCL by: aps1968/./googlemail.com
> Dear colleagues,
>
> I want to perform a geometry optimization in Gaussian 03 (HF, B3LYP)
> of certain molecules containing
> Iodine, using basis set TZVP. It appears that Iodine is not included.
> What can I do?
> Cheers,
> Andrzej


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dr. Marcel Swart

ICREA researcher at
Institut de Qu=EDmica Computacional
Universitat de Girona

Parc Cient=EDfic i Tecnol=F2gic
Edifici Jaume Casademont (despatx A-27)
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