Hi,
I'm working on implementing some new features in my SCF code called ERKALE ( http://erkale.googlecode.com ; new developers are warmly welcome!). Related to this, I would like to visualize e.g. molecular orbitals and electron densities. I currently intend to do this by implementing output in Gaussian cube format. To get started, I generated some cube files with Gaussian '09: one with the electronic density, and one with the molecular orbitals of a water molecule (PBEPBE aug-cc-pVTZ). 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). Google'ing wasn't of any help either. I'm running Avogadro 1.0.3 on Fedora 15. Maybe someone could help me with my problem? The cube files are available in compressed format at http://theory.physics.helsinki.fi/~jzlehtol/avogadro/ -- -------------------------------------------------------- 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 -------------------------------------------------------- ------------------------------------------------------------------------------ All of the data generated in your IT infrastructure is seriously valuable. Why? It contains a definitive record of application performance, security threats, fraudulent activity, and more. Splunk takes this data and makes sense of it. IT sense. And common sense. http://p.sf.net/sfu/splunk-d2d-c2 _______________________________________________ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
