Animate molecular orbital transitions using Psi4 and Blender

Author: Maximilian Paradiz Dominguez, University of Amsterdam

This is a personal project still in the very early stages of development.

Given a molecule, it will generate an animation depicting the wave function of an electron as it undergoes a Rabi cycle that moves the electron from one orbital into another. This can be useful for obtaining a visual representation of a simple electronic excitation in which the first excited state is well described by a single configuration, such as a HOMO -> LUMO transition.

This small program is meant to be an educational tool. It is written in a way that should allow you to adapt it to your particular needs. This program depends only on FOSS software.

Python (Tested with Python 3.9)

Psi4 (Tested with Psi4 1.5a1.dev151)

Blender (Tested with Blender 2.93.5)

FFmpeg (Tested with ffmpeg n4.4.1)

numpy

scikit-image

Make sure that the dependencies are installed.

Set the MOT environmental variable to the path of the MOT folder which contains the scripts.

Use chmod +x animate.py and chmod +x setup_view.py to allow these scripts to be executed.

Running python $MOT/animate.py will create an animation of the HOMO -> LUMO molecular orbital transition.

This set of scripts has been tested using the following setup: