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socc Public
A spin-orbital-based reference CC implementation.
Python BSD 3-Clause "New" or "Revised" License UpdatedDec 10, 2025 -
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
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EinsumsInCpp Public
Forked from Einsums/EinsumsProvides compile-time contraction pattern analysis to determine optimal tensor operation to perform.
C++ MIT License UpdatedDec 6, 2025 -
pycc Public
Forked from CrawfordGroup/pyccPyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.
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Psi3 source code.
C++ GNU General Public License v2.0 UpdatedNov 10, 2025 -
hande Public
Forked from hande-qmc/handeOpen source stochastic quantum chemistry
Fortran GNU Lesser General Public License v2.1 UpdatedJan 9, 2025 -
PyMC Public
Test Bed for QMC Algorithms
Python BSD 3-Clause "New" or "Revised" License UpdatedSep 2, 2024 -
apyib Public
A complex Hartree-Fock code for calculating AATs.
Python BSD 3-Clause "New" or "Revised" License UpdatedJun 21, 2024 -
psi4numpy Public
Forked from psi4/psi4numpyCombining Psi4 and Numpy for education and development.
Jupyter Notebook BSD 3-Clause "New" or "Revised" License UpdatedJan 8, 2024 -
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sympy Public
Forked from sympy/sympyA computer algebra system written in pure Python
Python Other UpdatedJul 14, 2022 -
The Ghent Quantum Chemistry Package for electronic structure calculations
Jupyter Notebook GNU Lesser General Public License v3.0 UpdatedFeb 2, 2022 -
psicode-hugo-website Public
Forked from psi4/psicode-hugo-websitePsi4 user website psicode.org (was https://admiring-tesla-08529a.netlify.com/)
HTML UpdatedJan 1, 2022 -
xtensor-blas Public
Forked from xtensor-stack/xtensor-blasBLAS extension to xtensor
C++ BSD 3-Clause "New" or "Revised" License UpdatedMay 17, 2021 -
ODE Public
Forked from CrawfordGroup/ODEIntegrators for differential equations (work in progress)
Python UpdatedApr 24, 2021 -
QCEngine Public
Forked from MolSSI/QCEngineQuantum chemistry program executor and IO standardizer (QCSchema).
Python BSD 3-Clause "New" or "Revised" License UpdatedApr 12, 2021 -
ProgrammingProjects Public
Forked from CrawfordGroup/ProgrammingProjectsC++ Programming Tutorial in Chemistry
1 UpdatedMar 25, 2021 -
Mixed-precision-CCSD Public
Forked from CrawfordGroup/Mixed-precision-CCSDModified CCSD python code with mixed-precision
Python UpdatedMar 24, 2021 -
xtensor Public
Forked from xtensor-stack/xtensorC++ tensors with broadcasting and lazy computing
C++ BSD 3-Clause "New" or "Revised" License UpdatedMar 12, 2021 -
roa Public
Forked from psi-rking/roaTools to work with psi4 for vibrational Raman optical activity
Python UpdatedFeb 16, 2021 -
cookiecutter-cms Public
Forked from MolSSI/cookiecutter-cmsPython-centric Cookiecutter for Molecular Computational Chemistry Packages
Python MIT License UpdatedDec 14, 2020 -
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lml Public
Forked from CrawfordGroup/lmlLearning Machine Learning
Jupyter Notebook UpdatedJul 9, 2019 -
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molssi-branding-guidelines Public
Forked from MolSSI/molssi-branding-guidelinesGeneral guidelines for using MolSSI logo, colors, and fonts.
BSD 3-Clause "New" or "Revised" License UpdatedApr 2, 2018 -
CCReorganization Public
Forked from CrawfordGroup/CCReorganizationC++ GNU Lesser General Public License v3.0 UpdatedAug 7, 2017 -
ccambit Public
PSI4 Plugin to Test CC Implementation Using Ambit Tensor Library
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cctransort Public
PSI4 plugin to test new merged integral transformation and sorting for coupled cluster codes.
C++ GNU General Public License v2.0 UpdatedJan 18, 2016 -
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uhfno Public
PSI4 plugin to compute UHF natural orbitals.
C++ GNU General Public License v2.0 UpdatedAug 6, 2015
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