From owner-chemistry@ccl.net Wed Sep 14 11:15:27 2005 From: "CCL" To: CCL Subject: CCL: Basis set for B3LYP Message-Id: <-29145-050914100902-28656-2NbaQmdzjXHCm+8GjNpz2w**server.ccl.net> X-Original-From: "Shobe, David" content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Wed, 14 Sep 2005 10:07:00 -0400 MIME-Version: 1.0 Sent to CCL by: "Shobe, David" [dshobe**sud-chemieinc.com] B3LYP/STO-3G is possible, and G98W will calculate it for you without an error message. It's just not recommended because it gives you only very approximate energy differences (like HF/STO-3G). B3LYP/6-31G* (double zeta with polarization) is considered to be a "respectable" level of theory. --David Shobe, Ph.D., M.L.S. Süd-Chemie, Inc. phone (502) 634-7409 fax (502) 634-7724 Don't bother flaming me: I'm behind a firewall. -----Original Message----- > From: owner-chemistry**ccl.net [mailto:owner-chemistry**ccl.net] Sent: Wednesday, September 14, 2005 1:31 AM To: Shobe, David Subject: CCL: Basis set for B3LYP Sent to CCL by: "Telkuni Tsuru" [telkuni : venus.dti.ne.jp] Hello, CCLers. I like to know suitable basis set level for B3LYP on G98W. For example, MP2 calculation should not be carried out with low level basis set(e.g. STO-3G). So I like to know lowest basis set for B3LYP. Is "B3LYP/STO-3G" possible ? All responses, I will appreciate. I will summarize them and send to CCL. Thanks in advance --------------------------------------------------- Telkuni Tsuru telkuni**venus.dti.ne.jp