GQCP: The Ghent Quantum Chemistry Package

Abstract

The Ghent Quantum Chemistry Package (GQCP) is an open-source electronic structure software package that aims to provide an intuitive and expressive software framework for electronic structure software development. Its high-level interfaces (accessible through C++ and Python) have been specifically designed to correspond to theoretical concepts, while retaining access to lower-level intermediates and allowing structural run-time modifications of quantum chemical solvers. GQCP focuses on providing quantum chemical method developers with the computational "building blocks"that allow them to flexibly develop proof of principle implementations for new methods and applications up to the level of two-component spinor bases.