The Ghent Quantum Chemistry Package

Sustainable development & reproducible research

At the Ghent Quantum Chemistry Group, GQCG for short, our activities are centered around electronic structure for molecules. We are trying to help create a community of quantum chemists that have a common mindset, suitable for (academic) research in the 21st century. We are focused on sustainable and reproducible research, which is why our software developments are all open-source. In order to support our research and development, GQCP saw its first light in 2017 and has been growing ever since.

GQCWhy?

Conceptually, GQCP is like Lego. Much like our favorite toys, GQCP provides building blocks to experiment with. In just a handful lines of code, users can perform complex computations and developers can synthesize new and modify existing electronic structure methods. Curious? Try it out!

C++ and Python

• We use pybind11 to generate Python bindings for our C++ library. Using gqcpy as a Python module, we can embrace Python’s present role as a data manipulating language. Gone are the days of providing input files or writing executables, with gqcpy and Jupyter notebooks you can naturally adapt a work flow that is both playful and systematic at the same time.

• GQCP is modern at its core. It is natively written in C++, so we have access to state-of-the-art software techniques and compilers.

The GQCP development team

Here’s a list of the GQCG members that contributed to this project.