Xing Zhang

Hi, @sunqm, do you still have the BLOCK source code and binaries available on your website? Maybe we can move them to pyscf github page? Thanks.

> Yes, I have backups. Would you mind to create a repo for BLOCK code and update the relevant docs of BLOCK? I can upload the binary files to the...

@peggjt, the binaries can be found [here](https://pyscf.org/Block/build#source-code-and-binary)

One workaround is to comment out the following line https://github.com/fishjojo/pyscfad/blob/3a90edd2abacc2e50d5d9def9eaf74195f0e3284/pyscfad/cc/rccsd.py#L10 And the script below should work ``` from scipy.optimize import minimize import numpy import jax from jax import numpy as...

The orbital rotation matrix `u` is equal to `exp(x)`, where `x` is anti-Hermitian, so only the lower triangular part without the diagonal elements is independent. Thus `x0` has the size...

Hi @jstoppelman, thanks for looking into this problem. I have adopted your fix in #24. The `dft` module is not well tested and only provides basic functionalities. It may be...

Currently, the most common practice of AD is something like ``` mol = gto.Mole() def fn(mol): return RHF(mol).kernel() g = jax.grad(fn)(mol) ``` Only the perturbations are defined outside the function...