Visualization of Normal Modes

[Kr0n0ss]

Hi,
From what I read in the release notes, there is a way to visualize the normal modes (at least the imaginary one from a TS) with modes3d.py
How do I use it?
Also, I would guess that the hessian calculation would be stored on qm_calcs which could be used for visualization with the appropriate program for each calculator, is this correct?
Thanks.

[eljost]

Hi Kr0n0ss,
yes with modes3d.py you can (quite crudely) visualize geometries in 3D. For it to work you have to install ursina (python -m pip install ursina). Then you can execute modes3d.py with either a pysisyphus HDF5-Hessian file or a .trj/.xyz file. I'd really like to improve the script but I don't really have any experience with 3d programming and not much time to dive into this topic.

The whole thing is by no means in any way "production ready" but is handy, sometimes.

Regarding Hessian calculations: If logs are produced they are stored in qm_calcs. When you use Gaussian via pysisyphus you can find the .log/.chk/.fchk files in qm_calcs.

All the best,
Johannes

[Kr0n0ss]

Thanks!