Jonathan E. Moussa
Results
12
issues of
Jonathan E. Moussa
The most substantial PES discontinuity resulting from the C-C triple bond correction (#258) has now been fixed, but other MM corrections will also cause discontinuities in the PES because they...
This is not quite a bug, but rather a small numerical inconsistency between how some semiempirical models are implemented between MOPAC and MOZYME calculations. To enable efficient calculations, MOZYME uses...
wontfix