Thursday, 31 July 2014

gmolden - exporting densities

For some reason I never realized that there was a program called gmolden that works just as normal molden but looks much cooler (with opengl graphics). You can download the precompiled executable from their homepage just as the normal one. And then, finally, you can have shiny molecules and orbitals in molden.

The reason why I went back to molden is that it lets you produce densities from orbitals and occupation data. In my case I wanted to compute hole/particle densities (which are similar to the attachment/detachment densities but for general wavefunctions not quite the same) as weighted sums over the natural transition orbitals.

And since I like to do my density plotting in VMD, I can also ask molden to export cube files, which I can open in VMD. And then I can plot at the hole density ...
... and the particle density ...
... the way I like to do this.

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