Avogadro and Mopac2009

Hello,

I have been using Avogadro as a front end for Mopac2009 (http://openmopac.net/) and it has worked really well until I updated my copy of Mopac 2009 earlier this year - the academic licence has to be renewed each year.

I can generate the mopac input file, run the calculation and display the resulting molecule fine, but Avogadro crashes when I try to calculate a surface.

I am using Avogadro 1.0.1 on Ubuntu Linux 10.04 Lucid Lynx

I have looked at the mopac output files: .mop, .aux, .arc and I don’t see any difference between the previous version of Mopac (which does not crash Avogadro) and the newer version which does crash Avogadro.

Has anyone else had this problem? Any Idea if there is anything I can do to fix it?

Thanks,

Steve


Dr. Steven P. Wathen
Associate Professor of Chemistry
Siena Heights University
1247 East Siena Heights Drive
Adrian, MI 49221

(517) 264-7657
swathen@sienaheights.edu

Hi,

On Apr 2, 2011, at 2:57 PM, Steven Wathen wrote:

Hello,

I have been using Avogadro as a front end for Mopac2009 (http://openmopac.net/) and it has worked really well until I updated my copy of Mopac 2009 earlier this year - the academic licence has to be renewed each year.

I can generate the mopac input file, run the calculation and display the resulting molecule fine, but Avogadro crashes when I try to calculate a surface.

I am using Avogadro 1.0.1 on Ubuntu Linux 10.04 Lucid Lynx

I have looked at the mopac output files: .mop, .aux, .arc and I don’t see any difference between the previous version of Mopac (which does not crash Avogadro) and the newer version which does crash Avogadro.

Has anyone else had this problem? Any Idea if there is anything I can do to fix it?

There was a change in the default output of MOPAC, it now outputs a subset of the MOs by default. I have some local changes that can deal with this, but in the short term you can simply add the LARGE keyword to the input to restore the default behavior of outputting all MOs.

Marcus