On Wed, 24 Aug 2011 10:21:16 -0400 Geoffrey Hutchison <ge...@geoffhutchison.net> wrote: > > However, I am unable to visualize these with Avogadro. When I open > > the cube file all I get is the molecule. I tried the Surfaces > > display type; there the Orbital drop down menu doesn't work (or > > it's empty). > > So to visualize your cubes (BTW, Avogadro also reads .cube.gz files), > open the file, go to the Extensions -> Create Surfaces command, pick > the options you want: > http://avogadro.openmolecules.net/wiki/Create_Surfaces > > Then you'll see the isosurfaces!
Great, thanks! I tried it out and it worked just fine. I'm busy doing other things, so I won't implement a cube output for now. But I'll probably come back to this at some later stage. I also might consider writing a function for molden output, especially if you add support for higher order basis functions. But if any of you are interested, you are welcome to interface Avogadro with my code, which should be even easier, since you already have some GUI stuff implemented. Even more so, since you won't have to care at all about the specifics of the evaluation of the values of density or orbitals, which is all done by my code. What you'd need to do first is write a wrapper that plugs in the atomic coordinates, loads the basis set and gives the specifics of the calculation, and then runs the calculation; the same things that are done by my main executable. This is a few hundred lines of code. From this you get the MO coefficients (and the density matrix if you want it). Then you can use the combination of the basis set and the MOs / density matrix to get values in any points you want to. -- -------------------------------------------------------- Mr. Jussi Lehtola, M. Sc. Doctoral Student jussi.leht...@helsinki.fi Department of Physics http://www.helsinki.fi/~jzlehtol University of Helsinki Office phone: +358 9 191 50 632 Finland -------------------------------------------------------- Jussi Lehtola, FM Tohtorikoulutettava jussi.leht...@helsinki.fi Fysiikan laitos http://www.helsinki.fi/~jzlehtol Helsingin Yliopisto Työpuhelin: (0)9 191 50 632 -------------------------------------------------------- ------------------------------------------------------------------------------ EMC VNX: the world's simplest storage, starting under $10K The only unified storage solution that offers unified management Up to 160% more powerful than alternatives and 25% more efficient. Guaranteed. http://p.sf.net/sfu/emc-vnx-dev2dev _______________________________________________ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
