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Ligands.PointChargeModel
asche1 edited this page Jun 17, 2020
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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.
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symequiv
: list/None, a list defining which ligands are symmetry equivalent. For example, if there are six ligands (listed inLigands.bonds
) and the first two are symmetry-related and the last two are symmetry-related, one would setsymequiv=[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). Ifsymequiv=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).
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newobj
: aCFLevels
object where the CEF operators have been calculated from the point charge model.