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