longdragoon

hess and ohess don't support diatomic molecules?

2

**Describe the bug** Hi I'm constructing a small molecule library including the H2 and HCl. The hess (or ohess, as well as the thermo submodule) stops working for these diatomic...

Unreal conformers obtained after conformer generation and UFF optimization for molecules with -NO2 groups

2

**Describe the bug** For organic molecules with -NO2 groups, conformer generation and UFF optimization will produce one conformer with O-N-O angle being 0 degree (and two O almost overlapping). And...

Segmentation fault for scan / constrained optimization for diatomic molecules

2

xtb version: pre-compiled binary xtb-6.7.1-linux-x86_64 **Describe the bug** When doing a scan / constrained optimization for diatomic molecules like H2 O2, the xtb program will execute till showing the ANCOPT...

xtb --ohess on certain computers

7

**Describe the bug** xTB (ver 6.7.1) --ohess fails on NERSC (https://docs.nersc.gov/) xTB --opt followed by --hess works properly xTB --ohess works on my PC and Grace (https://docs.ycrc.yale.edu/clusters/grace/) **To Reproduce** xtb...