CCL:G: Iodine basis set
- From: Marcel Swart <marcel.swart^_^icrea.es>
- Subject: CCL:G: Iodine basis set
- Date: Tue, 7 Apr 2009 10:18:37 +0200
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
===================================
dr. Marcel Swart
ICREA researcher at
Institut de Química Computacional
Universitat de Girona
Parc Científic i Tecnològic
Edifici Jaume Casademont (despatx A-27)
Pic de Peguera 15
17003 Girona
Catalunya (Spain)
tel
+34-972-183240
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marcel.swart^^^udg.edu
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===================================