TURBOMOLE Users Forum

TURBOMOLE Modules => Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools => Topic started by: macrauha on July 08, 2015, 11:12:38 AM

Title: How to easily plot MO's and energy levels
Post by: macrauha on July 08, 2015, 11:12:38 AM

Hi,

I have spent some time trying to figure out how to easily plot molecular orbitals. File created by tm2molden doesn't work at all with VMD and jmol doesn't recognize the orbitals. Cube files are a bit too large, taking around 10MB per file.

I am also looking for a nice way to create figures of orbital energy levels in order to discuss some selection rules. Is there a tool for this compatible with the outputs of turbomole?

Title: Re: How to easily plot MO's and energy levels
Post by: antti_karttunen on July 08, 2015, 01:20:24 PM

Hi,

For plotting orbitals and densities I recommend the "native" plt-format (keyword $pointval, http://www.turbomole-gmbh.com/manuals/version_6_6/Documentation_html/DOKse65.html#x107-29500016.2). VMD can plot this format nicely. Just read the coordinates from coord.xyz (created automatically by $pointval) and then read the density file.

Best,
Antti

Title: Re: How to easily plot MO's and energy levels
Post by: uwe on July 08, 2015, 02:41:39 PM

Hello,

ever tried TmoleX? It is our free graphical user interface to Turbomole. It can plot MOs, and not just MOs. Just open an existing control file and click on the 'Orbital/Density Plot' button. The latest version, TmoleX 4.1 (the version without Turbomole itself, but with the ability to generate input files, submit jobs to remote Linux machines and to generate MO data for plotting) is available from here:

http://www.cosmologic.de/support-download/downloads/tmolex-client.html (http://www.cosmologic.de/support-download/downloads/tmolex-client.html)

But if you have Turbomole, you also have a full TmoleX version including Turbomole which allows running jobs on your local machine too.

The orbital visualization is based on OpenGL and the pictures can be saved either as png files or as input files for PovRay.

The new TmoleX 4.1 version makes visualization of orbitals even easier to use, you just need two clicks (one to generate the 3D data and the second one to open the orbital in the viewer)...

Regards,

Uwe