Quantum Chemistry Community

From Jmol
Revision as of 20:56, 28 March 2006 by NicolasVervelle (talk | contribs) (Initialization from JmolWiki)
(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)
Jump to navigation Jump to search

Quantum Chemistry Community

This subcommunity of for Jmol users that use Jmol for display and analysis of quantum chemistry calculations.

Orbital Rendering

By means of the pmesh command, Jmol can render pmesh surfaces. But most QM programs do not output pmesh files for orbitals, and a isosurface rendering step is needed in between. It would be nice if Jmol would contain an algorithm that can perform this conversion step, or an interface to an opensource program that can do this.

The Isovis can generate isosurface with hdf/cube file (hdf is 3d cube/grid data file) and I patch it to generate the pmesh file. Orbital example with the Jmol generated by the modified isovis. --WkPark

Jmol cvs snapshot can generate isosurface from gaussianXX cube files !!

Visualisation of IR Vibrations

Jmol can render molecular vibrations outputed by programs like Gaussian and Nwchem. QM Programs that Work with Jmol (or should)

(In alphabetical order)