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The TOPOND suite of programs is developed by Carlo Gatti (ISTM - CNR, Milano (Italy))
TOPOND performs a topological analysis of the electron density,
according to the Quantum Theory of Atoms in Molecules
(QTAIM) developed by Bader and coworkers.
QTAIM allows to get a detailed study of the electron density through different steps.
Topological analysis of the Electron Density (ED, ρ) primarily consists of:
|Search of the ED Critical Points (∇ ρ = 0);||Gradient (∇ ρ) and trajectories of the gradients of the ED Critical Point;|
|Laplacian (∇2 ρ) and its Critical Points;||Atomic basins and local and integrated quantities, such as kinetic energy, virial density, Becke localization function, charge density, ...|