Fermi quantum chemistry program
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Jun 26, 2025 - Julia
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coupled-cluster
Here are 18 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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Jun 30, 2025 - 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 25, 2025 - Fortran
Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s
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Jun 26, 2024 - C++
Hartree-Fock Python
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Jan 14, 2023 - Python
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
Results from newly proposed Geminal-based Coupled Cluster wavefunctions with 1-reference orbitals for strongly correlated systems.
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Sep 10, 2023
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++
High Performance library for the CCSD(T) algorithm in quantum chemistry
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Jun 3, 2025 - C++
Fast and simple way to electronic structure methods.
quantum quantum-mechanics molecular-dynamics computational-chemistry quantum-chemistry ab-initio hartree-fock electronic-structure quantum-dynamics coupled-cluster configuration-interaction moller-plesset
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Jul 25, 2025 - Zig
Algebraic Evaluation of Coupled-Cluster Diagrams
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Aug 27, 2022 - 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
Master thesis of Simon Elias Schrader in Computational Science: Chemistry
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Nov 23, 2022 - Python
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Mar 27, 2020 - Raku
vim package for cc4s
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Jan 18, 2018 - Vim Script
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Jul 8, 2021 - C++
Interpolating the CCSD amplitudes using Procrustes Orbitals and Gaussian Process Regression
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May 23, 2025 - Python
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