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Net atomic charges (NACs) are widely used in all chemical sciences toconcisely summarize key information about the partitioning of electrons amongatoms in materials. Although widely used, there is currently no atomicpopulation analysis method suitable for being used as a default method inquantum chemistry programs. To address this challenge, we introduce a newatoms-in-materials method with the following nine properties: (1) exactly oneelectron distribution is assigned to each atom, (2) core electrons are assignedto the correct host atom, (3) NACs are formally independent of the basis settype because they are functionals of the total electron distribution, (4) theassigned atomic electron distributions give an efficiently convergingpolyatomic multipole expansion, (5) the assigned NACs usually follow Paulingscale electronegativity trends, (6) NACs for a particular element have goodtransferability among different conformations that are equivalently bonded, (7)the assigned NACs are chemically consistent with the assigned atomic spinmoments, (8) the method has predictably rapid and robust convergence to aunique solution, and (9) the computational cost of charge partitioning scaleslinearly with increasing system size. Across a broad range of material types,the DDEC6 NACs reproduced electron transfer trends, core electron bindingenergy shift trends, and electrostatic potentials across multiple systemconformations with excellent accuracy compared to other charge assignmentmethods. Due to non-nuclear attractors, Bader's quantum chemical topology couldnot assign NACs for some of these materials. The DDEC6 method alleviates thebifurcation or runaway charges problem exhibited by earlier DDEC variants andthe Iterative Hirshfeld method. These characteristics make the DDEC6 methodideally suited for use as a default charge assignment method in quantumchemistry programs.

DDEC6: A Method for Computing Even-Tempered Net Atomic Charges in Periodic and Nonperiodic Materials