This branch adds additional handling for OXO-bound complexes.
OXO ligand compounds are particularly relevant for actinides and catalytic water-based systems.
This change adds 4 basic functionalities:
Change logic of handling oxos to force trans oxos by default for only actinide systems with the option to turn this off.
Add tabulated experimental metal-oxo distances and enable setting of average experimental distance for oxos.
Enable 'ff_preopt' for oxos and keywords options allowing for cleaning more crowded ligands around metal-oxo centers.
Allow (though not recommended) for 'override_oxo_opt' to still perform XTB or UFF optimization of fully build molecules with oxos.
If you are running actinides with oxos - the following parameters are suggested for MOST cases:
parameters = { 'force_trans_oxos':True,
'ff_preopt':True,
'override_oxo_opt':False}
This branch adds additional handling for OXO-bound complexes.
OXO ligand compounds are particularly relevant for actinides and catalytic water-based systems.
This change adds 4 basic functionalities:
If you are running actinides with oxos - the following parameters are suggested for MOST cases: parameters = { 'force_trans_oxos':True, 'ff_preopt':True, 'override_oxo_opt':False}