Fermi quantum chemistry program
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Jul 31, 2026 - Julia
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coupled-cluster
Here are 23 public repositories matching this topic...
scalable molecular simulation
machine-learning dft molecular-dynamics pytorch quantum-chemistry transfer-learning cp2k enhanced-sampling coupled-cluster free-energy-calculations orca-quantum-chemistry plumed2 gpaw
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Apr 28, 2026 - Python
QuAcK: a software for emerging quantum electronic structure methods
quantum-mechanics density-functional-theory computational-chemistry quantum-chemistry quantum-chemistry-programs hartree-fock greens-functions electronic-structure electronic-structure-calculations many-body-perturbation-theory perturbation-theory coupled-cluster quantum-chemistry-methods quantum-chemistry-packages n-body-problem
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Jul 23, 2026 - Fortran
Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s
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Nov 7, 2025 - C++
Hartree-Fock Python
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Jan 14, 2023 - Python
Results from newly proposed Geminal-based Coupled Cluster wavefunctions with 1-reference orbitals for strongly correlated systems.
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Sep 10, 2023
Automatic diagram and code generation of quantum chemistry coupled-cluster equations
physics quantum-chemistry diagrams electronic-structure ccsd pyscf coupled-cluster cc-diagrams ccsdt ccsdtq
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May 16, 2018 - Python
Massively parallel electronic structure code for experimentation
libint vasp nwchem quantum-chemistry ctf tensor-algebra mp2 hartree-fock einstein-notation turbomole rpa ccsd coupled-cluster ccsdt eomcc
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Mar 24, 2025 - C++
Distributed implementation of high-order coupled-cluster methods
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Jul 6, 2026 - Python
High Performance library for the CCSD(T) algorithm in quantum chemistry
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Jun 19, 2026 - C++
Algebraic Evaluation of Coupled-Cluster Diagrams
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May 9, 2026 - Jupyter Notebook
Complete Basis Set (CBS) Extrapolation from CCSD(T)/cc-pVTZ and CCSD(T)/cc-pVQZ Single Point Energies
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Sep 7, 2023 - Python
Programs written by students in the Spring 2015 iteration of CHEM 850: Advanced Quantum Chemistry at the University of Kansas
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Jun 16, 2021 - Fortran
High Performance Coupled Cluster in C++/CUDA with Python bindings and PySCF integration
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Jun 10, 2026 - C++
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Mar 27, 2020 - Raku
Symbolic derivation of dual-exponent coupled-cluster equations with automatic np.einsum code generation, built on SymPy secondquant
computer-algebra python3 quantum-chemistry code-generation sympy symbolic-computation coupled-cluster
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Jul 27, 2026 - Python
Master thesis of Simon Elias Schrader in Computational Science: Chemistry
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Nov 23, 2022 - Python
A framework for developing plane wave-based electron correlation methods and workflows
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Aug 1, 2026 - Julia
vim package for cc4s
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Jan 18, 2018 - Vim Script
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Jul 8, 2021 - C++
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