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.


#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.