Search Results for "wfn"
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Showing 4 open source projects for "wfn"
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Wings for NONMEM (wfn) is a set of DOS batch files and awk scripts to make the use of NONMEM more convenient. Simpler NONMEM execution: nmgo runname Extended control stream with user defined names for THETA(), etc. Automatic structured output ...
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Crygr
Compare and visualize charge densities from various file formats.
.... 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. With all those file formats available to it, it can compare and visualize the differences between various sources describing the same chemical structure. -
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orbkit (Moved to Github)
A Modular Python Toolbox for Cross-Platform Post-Processing of Quantum
PLEASE NOTE ORBKIT HAS BEEN MOVED TO https://github.com/orbkit/orbkit orbkit is a parallel Python program package for post-processing wave function data extracted from output files of MOLPRO (Molden File Format), TURBOMOLE (AOMix file format), GAMESS-US, PROAIMS/AIMPAC (wfn/wfx file format), and Gaussian (Output File and Formatted Checkpoint File) output files. Futhermore, an interface to cclib, a parser for quantum chemical logfiles, is provided. If you use orbkit in your work, please... -
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