/tools/psi4numpy

psi4numpy

psi4/psi4numpy

386 stars168 forksJupyter NotebookAdded February 4, 2026
summary

Psi4NumPy combines the Psi4 electronic structure package with NumPy to create an interactive environment for quantum chemistry education and development. It includes reference implementations of quantum chemical methods and tutorials for learning how to program these methods.

description

Combining Psi4 and Numpy for education and development.

topics

pythonpsinumpytutorialscipycomputational-chemistry

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