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  • Title: Charge conservation in electronegativity equalization and its implications for the electrostatic properties of fluctuating-charge models.
    Author: Chen J, Martínez TJ.
    Journal: J Chem Phys; 2009 Jul 28; 131(4):044114. PubMed ID: 19655844.
    Abstract:
    An analytical solution of fluctuating-charge models using Gaussian elimination allows us to isolate the contribution of charge conservation effects in determining the charge distribution. We use this analytical solution to calculate dipole moments and polarizabilities and show that charge conservation plays a critical role in maintaining the correct translational invariance of the electrostatic properties predicted by these models.
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