Interface to Orbkit - Githubissues

OpenChemistry / avogadrolibs

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

https://two.avogadro.cc/

BSD 3-Clause "New" or "Revised" License

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Interface to Orbkit #883

Open ghutchis opened 2 years ago

ghutchis commented 2 years ago

Orbkit makes it pretty east to generate cubes for a variety of properties:

Orbitals / Electron density (which we can already do)
1st and 2nd derivatives
Laplacian

e.g. https://mattermodeling.stackexchange.com/a/6243/30

ghutchis commented 2 years ago