Tutorials

When using the jax backend to compute derivatives, the best practice is to construct a function, where the inputs are variables and the outputs are objectives (see e.g., the jax document). In the following tutorials, we assume using the jax backend.

We present a few examples of using pyscfad. Most of them are included in paper [1].

• Simple mean-field calculations
• Orbital optimization
• Response properties
• Derivative couplings

[1] Differentiable quantum chemistry with PySCF for molecules and materials at the mean-field level and beyond, X. Zhang, G. K.-L. Chan, J. Chem. Phys., 157, 204801 (2022)