FukuiFunctions

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Finite-difference (vertical) Fukui functions in the electron-density convention,

f+ = n(N+1) - n(N)        (electron addition, LUMO-like)
f- = n(N) - n(N-1)        (electron removal, HOMO-like)
f0 = (f+ + f-) / 2,  dual descriptor = f+ - f-

from the predicted charge densities of the reference state and its anion/cation at the same geometry. Each integrates to 1 (the dual descriptor to 0) and is an AtomCenteredDensity (condensed Fukui indices are its populations; the continuous form uses the model’s smearing).

Methods and Properties

 

__init__(self, reference, cation=None, anion=None):

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  • reference: ElectronicState
  • cation: ElectronicState | None
  • anion: ElectronicState | None

 

@classmethod
compute(cls, model, coords, charge=0, multiplicity=1, cation_multiplicity=None, anion_multiplicity=None, which=('+', '-')):

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  • model: ElectronicStateModel

    the state model

  • coords: Any

    coordinates in the model’s distance units

  • which: Any

    which ions to evaluate ('+' needs the anion, '-' the cation)

  • :returns: FukuiFunctions

 

@classmethod
from_molecule(cls, mol, model='mace-polar', charge=None, multiplicity=None, **opts):

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  • mol: Molecule

    the molecule (its charge/spin are the defaults)

 

@property
f_plus(self):

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@property
f_minus(self):

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@property
f_zero(self):

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@property
dual_descriptor(self):

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summary(self, top=8):

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