Calculation of atom partial charges (Gasteiger-Marsili) [gm78].
The Partial Equalization of Orbital Electronegativities (PEOE) sigma charges of atoms can be calculated using
an iterative algorithm. There exists a dependency between the electronegativity
and the charge qA
of an atom:
The algorithm requires the polynomial coefficients ai,
bi,
ci the damping factor
and the maximal number of iterations Nmax.
Because the amount of charge transferred at each iteration is damped with an exponentially decreasing factor the convergence is
guaranteed.
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