This program computes Density Derived Electrostatic and Chemical (DDEC) net atomic charges and atomic multipoles for periodic and nonperiodic systems. These chemically meaningful net atomic charges approximately reproduce the electrostatic potential.
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thomasamanz changed the public information on the Program Computing DDEC Atomic Charges project -
Project Information Updated
thomasamanz changed the public information on the Program Computing DDEC Atomic Charges project -
File released: /chargemol_1_0_0_1.zip
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