Some of our molecules from MOSES (e.g., OEANLNUUYXIBHH-UHFFFAOYSA-N for a charge state of 1, B3LYP//def2-TZVPD) approach convergence of 0.02 eV/Angstrom but do not cross over many steps.
We should evaluate why they are not converging.
A few potential problems:
- Is our cell too small for these large molecules?
- Is the cutoff energy too low?
- Is the relative cutoff too low?
Some of our molecules from MOSES (e.g., OEANLNUUYXIBHH-UHFFFAOYSA-N for a charge state of 1, B3LYP//def2-TZVPD) approach convergence of 0.02 eV/Angstrom but do not cross over many steps.
We should evaluate why they are not converging.
A few potential problems: