Zoli Fekete
Zoli Fekete
Here I attached a handful of tests, which are interesting to me (and cover some missing A-F keywords). @godotalgorithm let me know if these kind of files are useful. [extra-tests.zip](https://github.com/openmopac/mopac/files/12031266/extra-tests.zip)
@ggoetten > Lastly, I would like to know which kind of compounds THERMO should be used for As @godotalgorithm has pointed out, the manual clearly states that there should be...
@godotalgorithm > a good approximation for the rotations of small sp3-bonded side groups as in the original post. In fact mRRHO seems to handle much more, _e.g._ non-covalently bound complexes,...
Cool! I've been tempted to try Cuby for quite some time, maybe this will push me over the edge to actually do it ;-)...