Ty Balduf

**Describe the bug** CPCM-X calculations on methane with certain solvents crash just after finishing the `CPCM-X post-SCF solvation evaluation` SCF iterations. ``` ------------------------------------------------- | CPCM-X post-SCF solvation evaluation | -------------------------------------------------...

Add explanation for translation entropy constants

5

Worked out the constants following the expressions for translation entropy given (among other places) [here](https://wiki.fysik.dtu.dk/ase/ase/thermochemistry/thermochemistry.html)

**Describe the bug** Running HS- with `--cosmo infinity` (or `--cpcmx ` since this will have do a cosmo infinity solvent run first), I get this output in the SCC. ```...

This might not be a bug, but I couldn't find an explanation for why this was done. Before computing the numerical Hessian, several small rotations are applied to the molecule:...

Memory leaks from opening files

2

**Describe the bug** Valgrind detects memory leaks when running xTB, either through the executable or the C API. There are a decent number of these even just for a plain...