Psi4

Open-Source Software for High-Throughput Quantum Chemistry. OpenFermion is an open source library (licensed under Apache 2) for compiling and analyzing quantum algorithms which simulate fermionic systems. This plugin library allows the electronic structure package Psi4 (licensed under GNU Lesser General Public License version 3) to interface with OpenFermion. Psi4 is an open-source suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations of molecular properties. We routinely perform computations with >2500 basis functions on multi-core machines.