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Charges derived from distributed multipole series |
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| Authors: | Gyrgy G Ferenczy |
| Institution: | György G. Ferenczy |
| Abstract: | A novel method to calculate electrostatic charges is proposed. Partial charges are fitted to reproduce the electrostatic potential of a distributed multipole series without explicitly evaluating electrostatic potentials. The calculation is economical and results in charges reflecting the symmetry properties of charge centers and being independent of molecular orientation. |
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