How to get electronic integral

1

Dear all,
I want to write some basis quantum chemistry program, e.g., HF-SCF. Now, I want to Psi4 as my Python module and extract electronic integral from it. But I don’t to how to get it. Can you provide one basic Python script for me? Thanks a lot.

2

Ok, I have know how to get it. It is very convenient to use psi4numpy.

2 Likes
3

Glad to hear you have it solved.

If anybody else wants to get integrals, see the Psi4Numpy tutorials on libmints and RHF. And with that, I’ll mark the topic solved.

4

This topic was automatically closed 60 days after the last reply. New replies are no longer allowed.