Animate molecular orbital transitions using Psi4 and Blender

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Deep Learning MOT
Overview

Molecular Orbital Transitions (MOT)

Animate molecular orbital transitions using Psi4 and Blender

Author: Maximilian Paradiz Dominguez, University of Amsterdam

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.

Dependencies

Python

Psi4

Blender

FFmpeg

Python libraries:

numpy

scikit-image

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