From owner-chemistry@ccl.net Wed Nov 19 08:47:01 2014 From: "=?UTF-8?Q?Andr=C3=A9_Farias_de_Moura?= moura=-=ufscar.br" To: CCL Subject: CCL:G: MOPAC cube file ..? Message-Id: <-50758-141118123350-32711-Fb6F9LPm7gfPrelA5BzhAA++server.ccl.net> X-Original-From: =?UTF-8?Q?Andr=C3=A9_Farias_de_Moura?= Content-Type: multipart/alternative; boundary=001a113659d02240e00508257f6c Date: Tue, 18 Nov 2014 15:33:43 -0200 MIME-Version: 1.0 Sent to CCL by: =?UTF-8?Q?Andr=C3=A9_Farias_de_Moura?= [moura^_^ufscar.br] --001a113659d02240e00508257f6c Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Hi Doug, Gabedit does that, you can convert aux file into cube files and can do some cube file manipulations as well. best, Andre On Tue, Nov 18, 2014 at 11:37 AM, Douglas Houston DouglasR.Houston##ed.ac.u= k wrote: > > Sent to CCL by: Douglas Houston [DouglasR.Houston^_^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. > > > > -=3D This is automatically added to each message by the mailing script = =3D-http://www.ccl.net/chemistry/sub_unsub.shtml> > Job: http://www.ccl.net/jobsConferences: http://server.ccl.net/ > chemistry/announcements/conferences/> > > --=20 _____________ Prof. Dr. Andr=C3=A9 Farias de Moura Department of Chemistry Federal University of S=C3=A3o Carlos S=C3=A3o Carlos - Brazil phone: +55-16-3351-8090 --001a113659d02240e00508257f6c Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hi Doug,

Gabedit does that, you can con= vert aux file into cube files and can do some cube file manipulations as we= ll.

best,

Andre

On Tue, Nov 18,= 2014 at 11:37 AM, Douglas Houston DouglasR.Houston##ed.ac.uk <owner-chemistry###ccl.net> wrote:

Sent to CCL by: Douglas Houston [DouglasR.Houston^_^ed.ac.uk]
Hi all,

Can anyone tell me if there is a way to convert from any of the output form= ats that MOPAC2012 can write to GAUSSIAN cube file format?

Failing that, would it be possible to send me an example cube file for some= thing 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://tin= yurl.com/douglasrhouston

--
The University of Edinburgh is a charitable body, registered in
Scotland, with registration number SC005336.



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--
_____________

Prof. Dr. Andr=C3=A9 Farias de Moura
Department of Chemistry
Federal University of S=C3=A3o Carlos
S=C3=A3o Carlos - Brazil
phone: +55-16-3351-8090
--001a113659d02240e00508257f6c--