I know of the various chemistry tools available on Ubuntu and Debian, but was wondering how I can calculate the most accurate (i.e. using the most accurate method) geometries? I am not worries about conformations; that would be a mere extra. I like to start with an XYZ or MDL molfile I created with Jmol, so the method should start there.
OpenBabel can likely apply the UFF force field, but Jmol shares that code. What can I do beyond force fields? How would I set up the appropriate input and run the calculation? Limitations: software must be installable from Ubuntu repositories.
Steve Wathen [ Editor ]
Avogadro can be used to generate input files for a number of other computational packages – the only one I have experience with is Mopac. If you have Mopac 2009 installed, you can submit directly to Mopac from within Avogadro and then view the results.