Fermi quantum chemistry program

scalable molecular simulation

QuAcK: a software for emerging quantum electronic structure methods

Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s

Hartree-Fock Python

Results from newly proposed Geminal-based Coupled Cluster wavefunctions with 1-reference orbitals for strongly correlated systems.

Automatic diagram and code generation of quantum chemistry coupled-cluster equations

Massively parallel electronic structure code for experimentation

High Performance library for the CCSD(T) algorithm in quantum chemistry

Algebraic Evaluation of Coupled-Cluster Diagrams

Complete Basis Set (CBS) Extrapolation from CCSD(T)/cc-pVTZ and CCSD(T)/cc-pVQZ Single Point Energies

Programs written by students in the Spring 2015 iteration of CHEM 850: Advanced Quantum Chemistry at the University of Kansas

Master thesis of Simon Elias Schrader in Computational Science: Chemistry

Interpolating the CCSD amplitudes using Procrustes Orbitals and Gaussian Process Regression

vim package for cc4s

High Performance Coupled Cluster in C++/CUDA with Python bindings and PySCF integration

A framework for developing plane wave-based electron correlation methods and workflows

WebGPU quantum many-body + chemistry simulator — statevector, MPS, kernel fusion, HF/UHF/UCCSD/DFT/MP2/CCSD, CCSD(T) on GPU (39× speedup), EE/IP/EA-EOM-CCSD (FCI-validated via brute-force), Cholesky density fitting. 401 tests, ITensor + PySCF + brute-force-EOM cross-checked. Browser-native.