From owner-chemistry@ccl.net Thu Nov 20 13:50:01 2014 From: "Douglas Houston DouglasR.Houston,ed.ac.uk" To: CCL Subject: CCL:G: MOPAC cube file ..? Message-Id: <-50765-141120125326-30688-mECMlYkyoC3Qp/G0LhKn4Q**server.ccl.net> X-Original-From: Douglas Houston Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes"; format="flowed" Date: Thu, 20 Nov 2014 17:53:10 +0000 MIME-Version: 1.0 Sent to CCL by: Douglas Houston [DouglasR.Houston^ed.ac.uk] Thanks Chris & Christos. The AUX file idea tallies with what James Stewart suggested was the best format (because "The output files are liable to be changed at any time, this makes them unsuitable for use by other software"). However Jimmy was unable to tell me if the AUX format contained (an equivalent to) the volumetric data used in cube files. Presumably if the conversion occurs without error then it must? cheers, Doug Quoting "Christos Garoufalis garoufal .. physics.upatras.gr" on Wed, 19 Nov 2014 14:04:57 -0500: > > Sent to CCL by: "Christos Garoufalis" [garoufal_-_physics.upatras.gr] > If you run the mopac calculation with the "AUX" keyword > it will produce a *.aux file. > This file can be read by gabedit and converted to cube. > > > > >> "Douglas Houston DouglasR.Houston#ed.ac.uk" wrote: >> >> Sent to CCL by: Douglas Houston [DouglasR.Houston-x-ed.ac.uk] >> Hi all, >> >> Can anyone tell me if there is a way to convert from any of the output >> formats that MOPAC2012 can write to GAUSSIAN cube file format? >> >> Failing that, would it be possible to send me an example cube file for >> something simple like e.g. ethane? >> >> cheers, >> Doug >> >> _____________________________________________________ >> Dr. Douglas R. Houston >> Lecturer >> Institute of Structural and Molecular Biology >> Room 3.23, Michael Swann Building >> King's Buildings >> University of Edinburgh >> Edinburgh, EH9 3JR, UK >> Tel. 0131 650 7358 >> http://tinyurl.com/douglasrhouston >> >> -- >> The University of Edinburgh is a charitable body, registered in >> Scotland, with registration number SC005336.> > > > _____________________________________________________ Dr. Douglas R. Houston Lecturer Institute of Structural and Molecular Biology Room 3.23, Michael Swann Building King's Buildings University of Edinburgh Edinburgh, EH9 3JR, UK Tel. 0131 650 7358 http://tinyurl.com/douglasrhouston -- The University of Edinburgh is a charitable body, registered in Scotland, with registration number SC005336.