Marcel Stahn

icon company Mulliken Center for Theoretical Chemistry icon location Bonn icon location Computational Chemist developing and maintaining software and automated workflows, mainly in Fortran and Python. Focusing on solvation chemistry right now.

Results 1 issues of Marcel Stahn

Added maxoptcycles configuration to .censorc.

1 comment

- Keeping old behaviour as "maxoptcycles: old" - Adding new automatic setup (50 + 3*nat) as "maxoptcycles: automatic" - Allows manual setting of maximum optimization cyles for part 2. Signed-off-by:...