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This program performs atomic population analysis to determine DDEC net atomic charges, atomic spin moments, and bond orders. Because the DDEC net atomic charges are simultaneously optimized to reproduce atomic chemical states and the electrostatic potential surrounding a material, they are well-suited for constructing force-fields used in atomistic simulations (e.g., classical molecular dynamics or Monte Carlo simulations) and for quantifying electron transfer between atoms in complex materials and during chemical reactions.
The program analyzes electron and spin density distributions generated by a quantum chemistry (e.g., DFT, coupled-cluster, etc.) calculation performed with a software such as VASP, Gaussian 09, CP2K, GPAW, SIESTA, ONETEP, etc.
The program is written in Fortran and parallelized using OpenMP. The program can be run in serial (one-processor) or parallel (multi-processor) modes. It runs on Linux and Windows operating systems.
Installation and usage instructions are in the instructions_09_26_2017.pdf file of the chargemol_09_26_2017.zip archive.
The DDEC method is described in the following publications:
T. A. Manz, "Introducing DDEC6 atomic population analysis: part 3. Comprehensive method to compute bond orders," RSC Advances, Vol. 7 (2017) 45552-45581.
N. Gabaldon Limas and T. A. Manz, "Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials," RSC Advances, Vol. 6 (2016) 45727-45747.
T. A. Manz and N. Gabaldon Limas, "Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodology," RSC Advances, Vol. 6 (2016) 47771-47801.
Thomas A. Manz and David S. Sholl, "Improved Atoms-in-Molecule Charge Partitioning Functional for Simultaneously Reproducing the Electrostatic Potential and Chemical States in Periodic and Non-Periodic Materials", J. Chem. Theory Comput., Vol. 8 (2012) 2844-2867.
Thomas A. Manz and David S. Sholl, "Methods for Computing Accurate Atomic Spin Moments for Collinear and Noncollinear Magnetism in Periodic and Nonperiodic Materials", J. Chem. Theory Comput., Vol. 7 (2011) 4146-4164.
Thomas A. Manz and David S. Sholl, "Chemically Meaningful Atomic Charges that Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials", J. Chem. Theory Comput., Vol. 6 (2010) 2455-2468.
In addition, publications are in preparation for describing the OpenMP parallelization and other recent additions to the program.
Download Latest Version
QDR_program_04_09_2025.zip (1.8 MB)
