From owner-chemistry@ccl.net Mon Feb 20 14:39:00 2006
From: "Close, David M. CLOSED(!)mail.etsu.edu" <owner-chemistry(_)server.ccl.net>
To: CCL
Subject: CCL: 6-31G basis set
Message-Id: <-30942-060220143626-5272-I+IpyBfPZJZgo7cmBTvyQA(_)server.ccl.net>
X-Original-From: "Close, David M." <CLOSED+*+mail.etsu.edu>
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Date: Mon, 20 Feb 2006 13:34:17 -0500
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Sent to CCL by: "Close, David M." [CLOSED|mail.etsu.edu]
Goedele:
  A lot depends on what you are working on.  There have been discussions
in this group just the past week on examples of where adding the diffuse
functions can cause troubles.  There is enough expertise in the CCL to
answer just about any question on appropriate basis sets.  However you
must first specify what you are trying to accomplish.
  Regards, Dave Close.

-----Original Message-----
> From: owner-chemistry{}ccl.net [mailto:owner-chemistry{}ccl.net] 
Sent: Monday, February 20, 2006 1:18 PM
To: Close, David M.
Subject: CCL: 6-31G basis set

Sent to CCL by: Goedele Roos [groos]^[vub.ac.be]
Dear all,
I've read somewhere that the 6-31G basis set in combination with HF is a
bit tricky and that one can better use a 6-31G** basis set. Is thit
correct? And what is the reason therefore?

Thanks in advance for considering my question,
Best regards, goedele

Drs. Goedele Roos
Dienst Algemene Chemie (ALGC)
Vrije Universiteit Brussel (VUB)
Pleinlaan 2
B-1050 Brussels
Tel: 0032-2-629 35 16
Fax: 0032-2-629 33 17http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt