Using geomeTRIC with Hellmann-Feynman forces

In a previous post the Hellmann-Feynman forces where calculated using PySCF, and used gradient descent to optimize the geometry of the molecule. Geometry optimization is however a surprising hard problem to do, and writing algorithms from scratch might result in poorly behaved optimizations. So instead let us an open-source library. One of the freely available libraries for doing geometry optimization is geomeTRIC. Luckily, geomeTRIC has an example of how to use it using a custom-made energy and...

Submit