/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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