From chemistry-request@server.ccl.net Tue Feb 8 18:14:38 2000 Received: from arthur.INS.CWRU.Edu (root@arthur.INS.CWRU.Edu [129.22.8.215]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id SAA08551 for ; Tue, 8 Feb 2000 18:14:38 -0500 Received: from eje (chem51439.CHEM.CWRU.Edu [129.22.200.239]) by arthur.INS.CWRU.Edu with SMTP (8.8.8+cwru/CWRU-3.6) id RAA07509; Tue, 8 Feb 2000 17:07:49 -0500 (EST) (from hxt10@po.cwru.edu for ) Message-ID: <000e01bf7281$07ebba20$efc81681@cwru.edu> From: "Hui-Hsu Tsai" To: Subject: symmetry determinant Date: Tue, 8 Feb 2000 17:08:29 -0500 Dear CCLers, Can anyone point me a program (prefer in Fortran code) which can determinate molecular symmetry by giving a set of Cartesian coordinates and/or determinate molecular vibration by giving a set of eigenvectors? Any message is welcomed! Thanks! Gavin Tsai From chemistry-request@server.ccl.net Tue Feb 8 20:44:31 2000 Received: from mserve1.acs.ucalgary.ca (mserve1.acs.ucalgary.ca [136.159.34.51]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id UAA09422 for ; Tue, 8 Feb 2000 20:44:30 -0500 Received: from acs1.acs.ucalgary.ca(136.159.34.221) by mserve1.acs.ucalgary.ca via smap (V2.0) id ZZ075389; Tue, 8 Feb 2000 17:37:19 -0700 Received: (from patchkov@localhost) by ucalgary.ca (AIX4.3/UCB 8.8.8/8.8.8) id RAA79564; Tue, 8 Feb 2000 17:37:17 -0700 Message-Id: <200002090037.RAA79564@ucalgary.ca> Subject: Re: CCL:symmetry determinant To: hxt10@po.cwru.edu (Hui-Hsu Tsai) Date: Tue, 8 Feb 2000 17:37:17 MST From: "Serguei Patchkovskii" Cc: CHEMISTRY@ccl.net In-Reply-To: <000e01bf7281$07ebba20$efc81681@cwru.edu>; from "Hui-Hsu Tsai" at Feb 8, 2000 5:08 pm X-Mailer: ELM [version 2.3 PL11K] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit > Can anyone point me a program (prefer in Fortran code) which can > determinate molecular symmetry by giving a set of Cartesian coordinates This must be a FAQ: it has been asked in this list at least three times within the last four months. You will find one such program (although not in Fortran) at: http://www.cobalt.chem.ucalgary.ca/ps/symmetry/ > and/or determinate molecular vibration by giving a set of eigenvectors? Determination of eigenvectors for normal vibrational modes generally requires a Hessian; therefore, this problem does not have a solution. In some small, and highly symmetric systems, you may be able to determine vibrational eigenvectors from symmetry considerations alone. However, the number of cases of this kind is rather limited. /Serge.P -- home page: http://www.cobalt.chem.ucalgary.ca/ps/