Difference between revisions of "Quantum Chemistry Community"
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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. [http://chemie.skku.ac.kr/~wkpark/demos/demo/sample.html Orbital example with the Jmol] generated by the modified isovis. --WkPark | 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. [http://chemie.skku.ac.kr/~wkpark/demos/demo/sample.html Orbital example with the Jmol] generated by the modified isovis. --WkPark | ||
| − | Jmol | + | Currently Jmol can generate isosurfaces directly from GaussianXX cube files !! See Gaussian link below. |
=== Visualisation of IR Vibrations === | === Visualisation of IR Vibrations === | ||
Revision as of 13:18, 4 April 2006
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
Currently Jmol can generate isosurfaces directly from GaussianXX cube files !! See Gaussian link below.
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)
Contributors
Gutow, Pimpim, Jhjensen, Rkanters, NicolasVervelle, AngelHerraez, HensBorkent
