search

eljost / pysisyphus

Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
GNU General Public License v3.0
95 stars 33 forks source link

Preoptimization & AFIR #219

Open eljost opened 2 years ago

eljost commented 2 years ago

Preoptimization should be enabled for AFIR too. Currently, preoptimization only minimizes the first and last geom, which is a sensible choice before COS minimizations. But for AFIR with > 2 fragments this assumption is not justified. Preoptimization should be expanded to also support > 2 fragments.