Difference between revisions of "Quantum Chemistry Community"

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(Orbital Rendering)
(Orbital Rendering)
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Currently Jmol can generate isosurfaces directly from GaussianXX cube files !! See Gaussian link below.
 
Currently Jmol can generate isosurfaces directly from GaussianXX cube files !! See Gaussian link below.
  
To render Orbitals from GAMESS use [http://www.scl.ameslab.gov/%7Ebrett/MacMolPlt/ MacMolPlt] to generate a grid file of the orbital. Then you can then use a Perl script, I provide [http://www.uwosh.edu/faculty_staff/gutow/perl/MacMolPltgridtocube.pl here], to reformat the file to Gaussian cube files. I've made an example page that uses these files which allows viewing [http://www.uwosh.edu/faculty_staff/gutow/Orbitals/Cl/Cl_AOs.html Cl AOs]. Instructions for creating a page like this using a script I wrote may be accessed [http://www.uwosh.edu/faculty_staff/gutow/Orbitals/HowTo/using_orbtohtml_pl.html here].
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To render Orbitals from GAMESS use [http://www.scl.ameslab.gov/%7Ebrett/MacMolPlt/ MacMolPlt] to generate a grid file of the orbital. Then you can then use a Java application I have written to reformat the file to Gaussian cube files. I also have written a Java application to generate a web page displaying the orbitals. These tools are available on my (Jonathan Gutow's) web site at [http://www.uwosh.edu/faculty_staff/gutow/Orbitals/HowTo/Jmol_to_web_java.html Tools for authoring Jmol web pages].
  
 
=== Visualisation of IR Vibrations ===
 
=== Visualisation of IR Vibrations ===

Revision as of 15:06, 15 June 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.

To render Orbitals from GAMESS use MacMolPlt to generate a grid file of the orbital. Then you can then use a Java application I have written to reformat the file to Gaussian cube files. I also have written a Java application to generate a web page displaying the orbitals. These tools are available on my (Jonathan Gutow's) web site at Tools for authoring Jmol web pages.

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)