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 ------------------------------------------------------------------------------ Create and publish websites with WebMatrix Use the most popular FREE web apps or write code yourself; WebMatrix provides all the features you need to develop and publish your website. http://p.sf.net/sfu/ms-webmatrix-sf _______________________________________________ Avogadro-Discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
