Saturday, September 20, 2014

Total Electron Density in an Organic Crystal

Following on my post about electron density isosurfaces for molecular orbitals (here), I used the same methods to make total electron density isosurfaces from VASP output on a boron subphthalocyanine chloride crystal. Here is the result is very high resolution:
The cool thing is that for some of the atoms you can see where the project augmented waves have left holes in the electron density. This is from the so called muffin-tin approximation, where the nuclear core and inner shell electrons are removed and replaced with a pseudo-potential.

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