From chemistry-request -8 at 8- ccl.net Wed Oct 13 01:20:38 2004 Received: from mailhub1.uq.edu.au (mailhub1.uq.edu.au [130.102.148.128]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i9D6Kahc017590 for ; Wed, 13 Oct 2004 01:20:37 -0500 Received: from smtp2.uq.edu.au (smtp2.uq.edu.au [130.102.5.53]) by mailhub1.uq.edu.au (8.12.11/8.12.11) with ESMTP id i9D6WJs2069053 for ; Wed, 13 Oct 2004 16:32:19 +1000 (EST) Received: from uq.edu.au (gonzo.soe.uq.edu.au [130.102.5.131]) by smtp2.uq.edu.au (8.12.10/8.12.10) with ESMTP id i9D6WJ1U028664 for ; Wed, 13 Oct 2004 16:32:19 +1000 (EST) Received: from [152.98.207.35] by msg2b.soe.uq.edu.au (mshttpd); Wed, 13 Oct 2004 16:32:19 +1000 From: Dr Seth Carlton OLSEN To: chemistry|at|ccl.net Message-ID: <5771e95746d2.5746d25771e9|at|uq.edu.au> Date: Wed, 13 Oct 2004 16:32:19 +1000 X-Mailer: iPlanet Messenger Express 5.2 HotFix 1.21 (built Sep 8 2003) MIME-Version: 1.0 Content-Language: en Subject: Fragment Molecular Orbital Method in GAMESS X-Accept-Language: en Priority: normal Content-Type: text/plain; charset=us-ascii Content-Disposition: inline Content-Transfer-Encoding: 7bit X-Scanned-By: MIMEDefang 2.43 on UQ Mailhub X-Spam-Status: No, hits=4.6 required=7.5 tests=IMPRONONCABLE_1, RM_fw_FromIsPhras2,TRACKER_ID autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi All, I understand that the Fragment Molecular Orbital (FMO) method of Kitaura has recently been implemented in GAMESS, but I am unable to find any instructions on how to use this functionality in the available online versions of the GAMESS manual. I am writing to ask if anyone knows the details of how to use the FMO method within GAMESS. An example input deck would be particularly useful, but any information would be greatly appreciated. Thanks. Cheers, Seth Olsen ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms Dr Seth Olsen, PhD Postdoctoral Fellow, Computational Systems Biology Group Centre for Computational Molecular Science Chemistry Building, The University of Queensland Qld 4072, Brisbane, Australia tel (617) 33653732 fax (617) 33654623 email: s.olsen1|at|uq.edu.au Web: www.ccms.uq.edu.au ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms