Introduction

Psi4 is an open source suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations of molecular properties. It routinely performs computations with more than 2500 basis functions on multi-core machines.

With computationally demanding portions written in C++, exports of many C++ classes into Python via Pybind11, and a flexible Python driver, Psi4 strives to be friendly to both users and developers.

For more information about Psi4, visit the Psi4 official website.

Programming languages: C++/Python

Brief description: an open-source quantum chemistry software package.

Open source license: GNU general public license