From o.casher@ic.ac.uk Sat Oct 5 18:13:40 1996 Received: from punch.ic.ac.uk for o.casher@ic.ac.uk by www.ccl.net (8.7.5/950822.1) id RAA00273; Sat, 5 Oct 1996 17:14:08 -0400 (EDT) Received: from judy.ic.ac.uk by punch.ic.ac.uk with SMTP (PP); Sat, 5 Oct 1996 22:13:56 +0100 Received: from cscmgb.cc.ic.ac.uk (sg1.cc.ic.ac.uk [155.198.63.8]) by judy.ic.ac.uk (8.7.5/8.7.5) with SMTP id WAA11446; Sat, 5 Oct 1996 22:13:35 +0100 (BST) Received: from xenon by cscmgb.cc.ic.ac.uk (940816.SGI.8.6.9/4.0) id WAA22984; Sat, 5 Oct 1996 22:13:34 +0100 Sender: o.casher@ic.ac.uk Message-ID: <3256CF7D.446B@cc.ic.ac.uk> Date: Sat, 05 Oct 1996 22:13:33 +0100 From: Omer Organization: Department of Chemistry, Imperial College X-Mailer: Mozilla 2.0S (X11; I; IRIX 6.2 IP22) MIME-Version: 1.0 To: Steven Creve CC: Computational Chemistry List Subject: Re: CCL:G:CUBE/VISUALIZATION References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Steven Creve wrote: > > Hi, > > Does anyone know which program can visualize the CUBE output files from a > Gaussian94 job? > > Steven > You can visualize the G94 cubes on an SGI with EyeG94Cube. It's an IRIS Explorer module. ftp://argon.ch.ic.ac.uk/pub/eyechem/2.2.2/EyeG94cube.tar.Z Hope this is of some use. Omer -- Omer Casher *Your Web Mechanic* http://www.ch.ic.ac.uk/omer/ Department of Chemistry, Imperial College, London SW7 2AY +44 171-594-5795 o.casher@ic.ac.uk From genghis@darkwing.uoregon.edu Sat Oct 5 19:13:41 1996 Received: from darkwing.uoregon.edu for genghis@darkwing.uoregon.edu by www.ccl.net (8.7.5/950822.1) id SAA00467; Sat, 5 Oct 1996 18:40:35 -0400 (EDT) Received: (from genghis@localhost) by darkwing.uoregon.edu (8.7.6/8.7.3) id PAA18101; Sat, 5 Oct 1996 15:40:34 -0700 (PDT) Date: Sat, 5 Oct 1996 15:40:34 -0700 (PDT) From: Dale Braden To: cclpost Subject: ab initio questions Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL, I would like to post two questions about ab initio computations. 1) The output of a frequency calculation normally includes the mass-weighted nuclear displacements for each normal mode, along with the reduced mass. Does anyone know how to calculate the *absolute* nuclear displacements, given the kind of data available from a frequency calculation by, for example, Gaussian 94? 2) In looking through the literature on calculations for organometallic complexes, I have noticed that polarization functions are often NOT added to the basis set for the transition metal, although they are always added to first-row atoms. Furthermore, for anionic systems, diffuse functions will be added only to the basis set used for the ligand atoms, but not to that for the metal. Now, perhaps calculations using such basis sets will agree well with experiment, but wouldn't this be fortuitous, since the basis set is unbalanced? Do the readers agree with the above practice? I shall promptly summarize all responses. Thank you, Dale Braden Department of Chemistry University of Oregon Eugene, OR 97402 genghis@darkwing.uoregon.edu