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The charge calculation methods based on fitting of MESP (including CHELPG) are not well-suitable for the treatment of larger systems, where some of the innermost atoms are located far away from the points at which the MESP is computed. In such a situation, variations of the innermost atomic charges
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will not lead to significant changes of the MESP outside of the molecule, which means accurate values for the innermost atomic charges are not well-determined by the MESP outside of the molecule. This problem is solved by density derived electrostatic and chemical (DDEC) methods that partition the
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Breneman, Curt M.; Wiberg, Kenneth B. (1990). "Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis".
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in the sampled points on the MESP surface. While CHELPG is restricted to non-periodic (e.g., molecular) systems, the DDEC methods can be applied to both non-periodic and periodic materials.
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cloud in order to provide chemically meaningful net atomic charges that approximately reproduce the electrostatic potential surrounding the material.
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Singh, U. Chandra; Kollman, Peter A. (1984). "An approach to computing electrostatic charges for molecules".
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218:"Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodology"
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Spackman, Mark A. (1996). "Potential derived charges using a geodesic point selection scheme".
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A number of alternative MESP charge schemes have been developed, such as those employing
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CHarges from ELectrostatic
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or geodesic point selection algorithms, in order to improve
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It should be remembered that atomic charges depend on the
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186:Cramer, Christopher J. (15 November 2004).
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192:(2nd ed.). Wiley.
154:(2nd ed.). Wiley.
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