longdragoon comments

Repositories
Issues
Comments

Results 2 comments of


                                            longdragoon

xtb --ohess on certain computers

It's simply H2. The coordinates are as below (xyz format): 2 H 0.349273 0.000000 0.000000 H -0.349273 0.000000 0.000000

hess and ohess don't support diatomic molecules?

> I could not reproduce this with the downloadable binary but only with the conda version. I submitted a PR that should hopefully resolve this issue but I really do...