/tools/psi4
psi4
psi4/psi4
summary
Psi4 is an open-source quantum chemistry software package that performs efficient and high-accuracy simulations of molecular properties. It is designed for both users and developers, providing a flexible Python interface and supporting a wide range of molecular types.
description
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
topics
quantum-chemistryc-plus-pluspythoncomputational-chemistrychemistryphysics
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