CCL:G: MOPAC cube file ..?
- From: Douglas Houston <DouglasR.Houston!A!ed.ac.uk>
- Subject: CCL:G: MOPAC cube file ..?
- Date: Thu, 20 Nov 2014 17:53:10 +0000
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.