Make sure that Pyberny conforms to the Standard method from the Appendix plus the new methods therein, or make a note of why we deviate. The point is that Birkholz, Schlegel (2016) could be cited whenever Pyberny is used for geometry optimizations.
Make sure that Pyberny conforms to the Standard method from the Appendix plus the new methods therein, or make a note of why we deviate.
The point is that Birkholz, Schlegel (2016) could be cited whenever Pyberny is used for geometry optimizations.