Search Results for "vasp.6.5.0"
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Crygr
Compare and visualize charge densities from various file formats.
...It can create a 2D plane of charge densities or create a 1D representation of the charge densities along a given line, in both cases it can also export the graphical representations to various image formats. The program can import various file formats such as space 3D grids of charge density values, created in a quantum chemistry programs Gaussian, Crystal and VASP. Wave functions in the form of .wfn files are also supported and serve, not only to compute the charge densities, but also laplacian as the sum of second partial derivatives of charge density. Thanks to the cooperation with the author of Jana2006 Vaclav Petricek, the program supports also multipoles obtained by measurements on a diffractometer. ...
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