-
micro-cut-coord511f71ea · ·
this is a version of micro-cycle driven optimisations, that only show the relevant atoms to optimise to pysisyphus. This causes some problems with the degrees of freedom, which again causes severe convergence issues. See also here: https://gitlab.com/theoretical-chemistry-jena/quantum-chemistry/Spicy/-/merge_requests/23#note_557196864