From chemistry-request@www.ccl.net Wed Feb 10 01:24:51 1999 Received: from power.curtin.edu.au (root@power.curtin.edu.au [134.7.118.91]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id BAA28331 Wed, 10 Feb 1999 01:24:48 -0500 (EST) Received: from [134.7.128.92] (calcite.curtin.edu.au [134.7.128.92]) by power.curtin.edu.au (8.8.8/8.8.7) with SMTP id OAA13925; Wed, 10 Feb 1999 14:24:16 +0800 Message-Id: <199902100624.OAA13925@power.curtin.edu.au> Subject: Re: CCL:G:Scanning Probe Microscopy Date: Wed, 10 Feb 1999 14:25:26 +0800 x-mailer: Claris Emailer 2.0v3, January 22, 1998 From: Andrew Rohl To: "C.F. Matta" , Mime-Version: 1.0 Content-Type: text/plain; charset="US-ASCII" >First: > I would much appreciate if you could point to me recent publications >about modeling/computational studies of the interaction of the tip with >the substrate in Atomic Force Microscopy (AFM) or/and Scanning Tunneling >Microscopy (STM). 1. A. L. Shluger, A. L. Rohl, D. H. Gay and R. T. Williams, "Atomistic Theory of the Interaction between AFM Tips and Ionic Surfaces", J. Phys.: Condensed Matter, 1825-1846 (1994). 2. A.L. Shluger, A.L. Rohl, R.T. Williams and R.M. Wilson, "Model of Scanning Force Microscopy on Ionic Surfaces",Phys. Rev. B., 52, 11398-11411 (1995). 3. A.L. Shluger, R.T. Williams and A.L. Rohl, "Lateral and Friction Forces Originating During Force Microscope Scanning of Ionic Surfaces", Surf. Sci., 343, 273-287 (1995). 4. A.L. Shluger and A.L. Rohl, "A Model of the Interaction of Ionic Tips with Ionic Surfaces for Interpretation of Scanning Force Microscope Images",Topics in Catalysis, 3, 221-247 (1996). A.I. Livshits, A.L. Shluger, A.L. Rohl and A.S. Foster, "A model of non-contact Scanning Force Microscopy on ionic surfaces", Phys. Rev. B. in press -------------------------------------------------------------------------- Andrew Rohl Email: andrew@power.curtin.edu.au School of Applied Chemistry Phone: +61 8 9266 7317 (Office) Curtin University of Technology +61 8 9266 3780 (Lab) PO Box U 1987 FAX: +61 8 9266 2300 Perth, 6845 WESTERN AUSTRALIA WWW: http://www.curtin.edu.au/curtin/dept/appchem/staff/alr/alr.html -------------------------------------------------------------------------- From chemistry-request@www.ccl.net Wed Feb 10 03:30:23 1999 Received: from hermes.aston.ac.uk (hermes.aston.ac.uk [134.151.79.46]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id DAA29095 Wed, 10 Feb 1999 03:30:22 -0500 (EST) Received: from pharm78100.aston.ac.uk [134.151.78.100] by hermes.aston.ac.uk with smtp (Exim 1.82 #3) id 10AV6R-0007Nb-00; Wed, 10 Feb 1999 08:34:35 +0000 Comments: Authenticated sender is From: "chaudash@aston.ac.uk" Organization: aston.ac.uk To: chemistry@www.ccl.net Date: Wed, 10 Feb 1999 08:33:36 +0000 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: reviews on HF/ab initio sets Reply-to: chaudash@aston.ac.uk Priority: normal X-mailer: Pegasus Mail for Windows (v2.54) Message-Id: Hello ccl'ers, Would anyone be able to direct me on reviews of HF ab initio sets. In particular, STO-3G, 3-21G, 6-31G and 6-31G*. Most gratful for any help many thanks Shaqil From chemistry-request@www.ccl.net Wed Feb 10 12:28:32 1999 Received: from darkwing.uoregon.edu (genghis@darkwing.uoregon.edu [128.223.142.13]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id MAA05577 Wed, 10 Feb 1999 12:28:32 -0500 (EST) Received: from localhost (genghis@localhost) by darkwing.uoregon.edu (8.8.8/8.8.8) with SMTP id JAA02317 for ; Wed, 10 Feb 1999 09:28:31 -0800 (PST) Date: Wed, 10 Feb 1999 09:28:31 -0800 (PST) From: "Dale A. Braden" To: cclpost Subject: pgm to calc pot. energy distribution Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL, Does anyone know of a program which will calculate the potential energy distribution of a normal mode vibration in terms of the internal coordinates (bond stretch, angle bend, etc.) given the kind of output available from one of the common ab initio packages (GAMESS, Jaguar, Gaussian, etc.)? I have heard of a program called NMODES that can do this, but I have had no luck in contacting the authors. Best wishes to all, Dale Dale Braden Department of Chemistry University of Oregon Eugene, OR 97403-1253 genghis@darkwing.uoregon.edu From chemistry-request@www.ccl.net Wed Feb 10 16:34:24 1999 Received: from hartree.chem.kuleuven.ac.be (hartree.quantchem.kuleuven.ac.be [134.58.49.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id QAA08226 Wed, 10 Feb 1999 16:34:15 -0500 (EST) Received: from localhost (alk@localhost) by hartree.chem.kuleuven.ac.be (8.9.0/8.9.0) with ESMTP id WAA43228; Wed, 10 Feb 1999 22:34:21 +0100 Date: Wed, 10 Feb 1999 22:34:21 +0100 (NFT) From: Alk Dransfeld To: chemistry@www.ccl.net cc: Alk Dransfeld , Alk Dransfeld im CCC Erlangen Subject: G:NMR evaluation for G98(incl.G94) with NMR-SHARC Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, the free skript to summarise your NMR results from GAUSSIAN NMR calculations into the compact NMR-SHARC format has been updated from G94 to G98. Download from http://www.ccc.uni-erlangen.de/sharc/ or from http://www.quantchem.kuleuven.ac.be/sharc/ - The g2s 2.0 skript (in PERL) automatically adjusts to MacOS or UNIX/LINUX as computer platform - The g2s 2.0 skript automatically distinguishes between G98 and G94 output files. - The g2s 2.0 skript can be run as batch within your GAUSSIAN submit skript. The NMR-SHARC format is markup (ASCII). Files comprising one or more NMR-SHARC format summaries can be handled with MacSHARCivar or the cssharc/CACTVS tools (download see above sites). At this point I would like to thank all those who helped by suggestions and requests to make this skript what it is. With best regards Alk Dransfeld # Alk.Dransfeld@chem.kuleuven.ac.be # # Alk Dransfeld's signature IN PINE # # ... moved to KUL that's cool .. #