From owner-chemistry@ccl.net Thu Sep 15 05:02:37 2005
From: "CCL" <owner-chemistry^_^server.ccl.net>
To: CCL
Subject: CCL: Basis set for B3LYP
Message-Id: <-29171-050915045549-20304-ETc9kVj+VqHwexQEb/3djg^_^server.ccl.net>
X-Original-From: "Igor Avilov" <avilovi^_^averell.umh.ac.be>
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Date: Thu, 15 Sep 2005 10:08:10 +0200
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Sent to CCL by: "Igor Avilov" [avilovi^_^averell.umh.ac.be]
Dear Telkuni Tsuru,

A couple of times I accidentally ran geometry optimizations of poly-atomic molecules with STO-3G basis (with B3LYP functional). The results were always meaningless. But already 6-31G did a good job, even for calculations of excited states. The choice of the basis set depends on molecular property in question and accuracy needed.

Best regards,
Igor Avilov.