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                                            alexa_mist

Deprecate use of PBC treatment with `xtb` unless `--tblite` implementation is used

After updating to `xtb` latest version (6.6.1), I observed the same problem with the system cell (almost 2 times larger), even using the --tblite option: `xtb --tblite --chrg 0 --uhf...

ONIOM segfault - invalid memory reference

Hi, I'm having the same problem in **xtb version 6.7.1**, but for a different type of calculation: _xtb open.POSCAR --opt --mcgfnff_ **Error:** Program received signal SIGSEGV: Segmentation fault - invalid...