9. Potential Energy Scans and Visualisation of Trajectories#
The range of problems that can be tackled with Psi4 or other electronic structure packages is not limited to wavefunction or geometry optimisations. We can use python to create complex inputs, adjusting various settings, or making specific modifications of some variables.
In this set of exercises, you will instruct Psi4 to selectively scan one degree of freedom of a potential energy surface.
🎯 Learning goals
Differentiate between rigid and relaxed PES scans Connect results of PES scans to known molecular properties
📖 Chapter in script
📚 Resources