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Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

A repository for quantum chemistry basis sets

Python module for quantum chemistry

Libint: high-performance library for computing Gaussian integrals in quantum mechanics

Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package

pyscf-doc

Quantum chemistry program executor and IO standardizer (QCSchema).

LaTeX template for ERC proposals

Quantum chemistry and solid state physics software package

Extended conductor-like polarizable continuum solvation model

Now obsolete since 0RCA6: Fortran script for setting up a ωB97X-3c calculation with ORCA.

Aquarius is a parallel quantum chemistry package built on the Cyclops Tensor Framework which provides high-performance structured tensor operations. Aquarius is primarily focused on iterative metho…

PennyLane is a cross-platform Python library for differentiable programming of quantum computers. Train a quantum computer the same way as a neural network.

SciPy library main repository

Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++

GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, etc) in the Gaussian basis set discretization of Kohn-Sham d…

MultiResolution Computation Program Package

MultiResolution Chemistry

A modern C++ library for high-performance configuration interaction methods

Semiempirical Extended Tight-Binding Program Package

IQmol version 3

XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives