Egon (& others),
Q: I was looking at a Gaussian output file and I think I saw some things that looked like partial charges. Is it the case that Gaussian calculates partial charges?
Yes - and many other programs as well. They may not be obvious in the output as they may be called by names such as Mulliken Population Analysis and there are also many different approaches.
Similar programs are MOPAC, GAMESS, etc. My approach is that rather than (say) Jmol writing a reader for each we translate the output into CMLComp and then Jmol can use this as input. We have done this for MOPAC and are working on GAMESS-US. A wide variety of material can be found at http://www.nesc.ac.uk/esi/events/394/
Q: What is abinit used for?
Mainly to calculate properties of solids (crystals)
Q: What do the output files look like?
Output files can be complex so there isn't a simple answer.
see http://www.abinit.org
P.
Peter Murray-Rust Unilever Centre for Molecular Informatics Chemistry Department, Cambridge University Lensfield Road, CAMBRIDGE, CB2 1EW, UK Tel: +44-1223-763069
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