Stars
A Reusable Library for Second-Order Trust Region Orbital Optimization
Many-Body Perturbation solvers for Green project
QUESTDB: A Database of Highly-Accurate Excitation Energies
Main 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 with full performanc…
A collection of matrix-free iterative eigensolvers
Simple (and slow) 1e, 2e, 3e and 4e integral package for Gaussian basis functions
TBLIS is a library and framework for performing tensor operations, especially tensor contraction, using efficient native algorithms.
Estimating complete basis set extrapolation error through random walk
An implementation of the Fermionic Neural Network for ab-initio electronic structure calculations
PyMES is a package for developing new methods in quantum chemistry.
Python implementation of electronic structure theories for simulating spectroscopic properties
Reference implementation of GW
An open source program for the description of metastable electronic states in molecules.
Website of the final workshop related to the PTEROSOR project
Massively parallel exact diagonalization of large model Hamiltonians.
Fanpy is a free and open-source Python library for developing and testing multideterminant wavefunctions and related ab initio methods in electronic structure theory.