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liblbfgs Public
Forked from chokkan/liblbfgslibLBFGS: a library of Limited-memory Broyden-Fletcher-Goldfarb-Shanno (L-BFGS)
C MIT License UpdatedAug 17, 2025 -
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pyscf Public
Forked from pyscf/pyscfPython module for quantum chemistry
Python Apache License 2.0 UpdatedDec 5, 2022 -
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
C++ GNU Lesser General Public License v3.0 UpdatedSep 5, 2022 -
wptherml_v1.0.0 Public
Forked from FoleyLab/wptherml_v1.0.0Pioneering the design of materials to harness heat.
Jupyter Notebook GNU General Public License v3.0 UpdatedJan 13, 2022 -
v2rdm_casscf Public
A variational 2-RDM-driven CASSCF plugin to Psi4
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gpu_dfcc Public
GPU-accelerated coupled cluster with density fitting
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