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DensToolKit


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OS: Linux, MacOSX

License: GPLv3





ensToolKit is a suite of cross-platform, optionally parallelized (OpenMP), programs for analyzing the molecular electron density (rho) and several fields derived from it. Scalar and vector fields, such as the gradient of the electron density (grad rho), electron localization function (ELF) and its gradient, localized orbital locator (LOL), region of slow electrons (RoSE), reduced density gradient, localized electrons detector (LED), information entropy, molecular electrostatic potential, kinetic energy densities K and G, among others, can be evaluated on zero, one, two, and three dimensional grids. The suite includes a program for searching critical points and bond paths of the electron density, under the framework of Quantum Theory of Atoms in Molecules. DensToolKit also evaluates the momentum space electron density on spatial grids, and the reduced density matrix of order one along lines joining two arbitrary atoms of a molecule. It uses as input wfx (wfn) files, which can be obtained from programs such as NWChem. (Taken from http://www.sciencedirect.com/science/article/pii/S001046551500274X)

https://github.com/jmsolano/denstoolkit



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