Open ghutchis opened 1 year ago
CREST allows gfnff minimization with gfn2 energies. This would be a useful option to balance speed and energy accuracy (e.g., also gfn2 geometries vs. dft energies, etc.)
CREST allows gfnff minimization with gfn2 energies. This would be a useful option to balance speed and energy accuracy (e.g., also gfn2 geometries vs. dft energies, etc.)