CCL:G: MOPAC cube file ..?



 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" <owner-chemistry:-:ccl.net> 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.