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PCMRenormCharges

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PCMRenormCharges

Section Hamiltonian::PCM
Type logical
Default .false.

If .true. renormalization of the polarization charges is performed to enforce fulfillment of the Gauss law, $\sum_i q_i^{e/n} = -[(\epsilon-1)/\epsilon] Q_M^{e/n}$ where $q_i^{e/n}$ are the polarization charges induced by the electrons/nuclei of the molecule and $Q_M^{e/n}$ is the nominal electronic/nuclear charge of the system. This can be needed to treat molecules in weakly polar solvents.

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