Describe the bug
There is possibly a serious bug with either energy/gradient or the geometry optimizer in xTB 6.7.1 installed from conda.
To Reproduce
- Install xtb from conda-forge either Linux aarch64 or Windows.
- Run simple geometry optimisation on an organic molecule (helicene.xyz.txt)
- The molecule will explode (xtbopt.xyz.txt)
The command I have used is xtb helicene.xyz --opt --cycles 20
There was no issue in the last version I used which is xTB 6.6.0.
Describe the bug
There is possibly a serious bug with either energy/gradient or the geometry optimizer in xTB 6.7.1 installed from conda.
To Reproduce
The command I have used is
xtb helicene.xyz --opt --cycles 20There was no issue in the last version I used which is xTB 6.6.0.