CheckDen, a program to compute quantum molecular properties on spatial grids (original) (raw)
2009, Journal of Molecular Graphics & Modelling
CheckDen, a program to compute quantum molecular properties on a variety of spatial grids is presented. The program reads as unique input wavefunction files written by standard quantum packages and calculates the electron density ρ(r), promolecule and density difference function, gradient of ρ(r), Laplacian of ρ(r), information entropy, electrostatic potential, kinetic energy densities G(r) and K(r), electron localization function (ELF),
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