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libcint Public
Forked from sunqm/libcintgeneral GTO integrals for quantum chemistry
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polyquant Public
Multiple quantum particles
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GauXC Public
Forked from wavefunction91/GauXCGauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, etc) in the Gaussian basis set discretization of Kohn-Sham d…
C++ Other UpdatedJan 21, 2026 -
cclib Public
Forked from cclib/cclibParsers and algorithms for computational chemistry logfiles
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qmcpack Public
Forked from QMCPACK/qmcpackMain repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids.
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cclib-ci Public
cclib ci docker images
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SeQuant Public
Forked from ValeevGroup/SeQuantSeQuant: Symbolic Algebra of Tensors over Operators and Scalars
C++ GNU General Public License v3.0 UpdatedMay 12, 2025 -
canalyzer Public
Forked from canhliao/canalyzerMO analysis on Gaussian SCF jobs
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block2-preview Public
Forked from block-hczhai/block2-previewEfficient parallel quantum chemistry DMRG in MPO formalism
C++ GNU General Public License v3.0 UpdatedNov 19, 2024 -
miniqmc Public
Forked from QMCPACK/miniqmcQMCPACK miniapp: a simplified real space QMC code for algorithm development, performance portability testing, and computer science experiments
C++ Other UpdatedOct 31, 2024 -
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spectra Public
Forked from yixuan/spectraA header-only C++ library for large scale eigenvalue problems
C++ Mozilla Public License 2.0 UpdatedMay 31, 2024 -
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qcmaquis Public
Forked from qcscine/qcmaquisRelease-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.
C++ BSD 3-Clause "New" or "Revised" License UpdatedApr 1, 2024 -
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cq_dev_apptainer Public
A simple recipe to create an apptainer image for the CQ Dev project
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pyscf Public
Forked from pyscf/pyscfPython module for quantum chemistry
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libmsym Public
Forked from mcodev31/libmsymmolecular point group symmetry lib
C MIT License UpdatedMar 16, 2023 -
mrchem Public
Forked from MRChemSoft/mrchemMultiResolution Chemistry
C++ GNU Lesser General Public License v3.0 UpdatedJan 11, 2023 -
h5cpp Public
Forked from ess-dmsc/h5cppC++ wrapper for the HDF5 C-library
C++ GNU Lesser General Public License v2.1 UpdatedDec 22, 2022 -
cclib-data Public
Forked from cclib/cclib-dataComputational chemistry logfiles used as regression tests by cclib
Roff UpdatedNov 15, 2022 -
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taco Public
Forked from tensor-compiler/tacoThe Tensor Algebra Compiler (taco) computes sparse tensor expressions on CPUs and GPUs
C++ Other UpdatedSep 7, 2022 -
qp2 Public
Forked from QuantumPackage/qp2Quantum Package : a programming environment for wave function methods
Fortran GNU Affero General Public License v3.0 UpdatedMay 18, 2022 -
naive-hci Public
Forked from pyscf/naive-hciA naive implementation of heat-bath selected CI
C Apache License 2.0 UpdatedApr 25, 2022 -
openqcschema Public
Forked from MolSSI/QCElementalPeriodic table, physical constants, and molecule parsing for quantum chemistry.
Python BSD 3-Clause "New" or "Revised" License UpdatedMar 17, 2022
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