From chemistry-request:~at~:ccl.net Tue Aug 10 11:22:05 2004 Received: from capone.concordia.ca (capone.Concordia.CA [132.205.7.82]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i7AGM46P024779 for ; Tue, 10 Aug 2004 11:22:04 -0500 Received: from alcor.concordia.ca (root$at$alcor.Concordia.CA [132.205.7.51]) by capone.concordia.ca (8.12.10/8.12.10) with ESMTP id i7AGTr0a009007 for ; Tue, 10 Aug 2004 12:29:53 -0400 Received: from localhost (nul-imp ":at:" localhost [127.0.0.1]) by alcor.concordia.ca (8.13.1/8.13.1) with ESMTP id i7AGTrKL088144 for ; Tue, 10 Aug 2004 12:29:53 -0400 (EDT) Received: from upsilon.Concordia.CA (upsilon.Concordia.CA [132.205.24.149]) by alcor.concordia.ca (IMP) with HTTP for ; Tue, 10 Aug 2004 12:29:53 -0400 Message-ID: <1092155393.4118f801576fd$at$alcor.concordia.ca> Date: Tue, 10 Aug 2004 12:29:53 -0400 From: leizhang$at$alcor.concordia.ca To: chemistry$at$ccl.net Subject: atomic charges for excited states MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit User-Agent: Internet Messaging Program (IMP) 3.2.2 X-Originating-IP: 132.205.24.149 X-Scanned-By: MIMEDefang 2.35 X-Spam-Status: No, hits=1.0 required=7.5 tests=NO_REAL_NAME 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, We are dealing with radical cation using MCSCF with GAMESS. It is always the set of atomic charges for ground state that is printed out in the log file. How could I get atomic charges (Lowdin) corresponding to the excited state also. Is it doable using GAMESS? Any input is appreciated! Best regards, Lei Zhang -- -- ================================================ CERMM(Centre for Research in Molecular Modeling) Department of Chemistry and Biochemistry Concordia University (Loyola Campus) ================================================ --