[xcrysden] how to render pre-calculated 3D electron density for Wien2K in xcrysden
Martin Kroeker
martin at ruby.chemie.uni-freiburg.de
Sat Jun 23 18:32:08 CEST 2012
Get Masao Arai's wien2venus script (you will find it linked in the
unsupported/contributed software section of the wien2k website).
This already automates the calculation and combination of the stack
of 2D slices - you then only need to reaarange its output into XSF
format.(Or use either VENUS or DRAWxtl to view the "rho3d" data it
creates).
--
Dr. Martin Kroeker martin at ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg
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