molmod / psiflow Star 130 Code Issues Pull requests Discussions 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 Updated Mar 10, 2025 Python
pwborthwick / harpy Star 17 Code Issues Pull requests Hartree-Fock Python hartree-fock coupled-cluster configuration-interaction moller-plesset Updated Jan 14, 2023 Python
pulkin / cc-diagrams Star 6 Code Issues Pull requests 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 Updated May 16, 2018 Python
fabianzott / get_cbs Star 1 Code Issues Pull requests Complete Basis Set (CBS) Extrapolation from CCSD(T)/cc-pVTZ and CCSD(T)/cc-pVQZ Single Point Energies quantum-chemistry extrapolation coupled-cluster theoretical-chemistry orca-quantum-chemistry Updated Sep 7, 2023 Python
schraderSimon / masterthesis Star 0 Code Issues Pull requests Master thesis of Simon Elias Schrader in Computational Science: Chemistry quantum-computing quantum-chemistry coupled-cluster eigenvector-continuation Updated Nov 23, 2022 Python