Ligands.PointChargeModel

Ligands.PointChargeModel(self, symequiv=None, LigandCharge=-2, IonCharge=3, 
            printB = True, suppressminusm = False, ionL=None)

Create a point-charge model CFLevels object from the defined ligand locations and charges.

Parameters

• symequiv: list/None, a list defining which ligands are symmetry equivalent. For example, if there are six ligands (listed in Ligands.bonds) and the first two are symmetry-related and the last two are symmetry-related, one would set symequiv=[0,0,1,1,1,1]. Default: None (all ligands have the same charge).
• LigandCharge: float/list, charge of ligands (in units of an electron charge). If symequiv=None, a single number must be provided. Otherwise, it must be a list that has the length of the number of symmetry-inequivalent ligands. Default: -2
• IonCharge: float, charge of the central ion, in units of e. Default: 3
• printB: boolean, whether or not to print the CEF parameters as the point-charge model is calculated. Default: True
• suppressminusm: boolean, whether to include the -m terms (necessary if the y axis is not along a mirror plane). Default: False. *ionL: float, total angular momentum of the central ion (depreciated---uses the ion J state from the defined ion).

Returns

• newobj: a CFLevels object where the CEF operators have been calculated from the point charge model.