Changes:
- Add test for QM/MM transition state optimization
- Improve automatic mode selection by introducing a mode score considering a weighted sum of
the contributions of the relevant atoms and the wavenumber of the mode. - Add the option to export the selected mode of a transition state optimization.
- Enable thermochemistry calculations for single atoms
- The one-electron integrals may be written to file through a dedicated integral evaluation task
- Separated energy and gradient contributions in QM/MM can be requested with the keyword "require_partial_energies",
and "require_partial_gradients" in the single-point task.