Thomas

Automatic UHF calculation for odd number of electrons

4

**Describe the bug** If a system contains an odd number of electrons, xTB will automatically enforce a UHF calculation with one unpaired electron. However, this adjustment occurs without any warning,...

**Describe the bug** In xtb 6.7.1, I get a NaN bonded atm term leading to a NaN total energy. With xtb 6.5.0, there are no problems. **To Reproduce** Steps to...

GFN-FF: Wrong number of hydrogen bonds and therefore errors in energies

1

**Describe the bug** In xtb 6.7.1, the number of bound hydrogens is wrong and therefore the energies are probably also erroneous. In xtb 6.5.0, it seems to be more reasonable....

**Describe the bug** The `--restart` flag does not create any restart files when a calculation is not converging. **To Reproduce** Steps to reproduce the behaviour: 1. Happens with [struc.zip](https://github.com/user-attachments/files/18096692/struc.zip) using...