2. Citing PyBEST

Please, refer to PyBEST as follows:

Saman Behjou, Filip Brzęk, Rahul Chakraborty, Kacper Cieślak, Antonina Dobrowolska, Seyedehdelaram Jahani, Zahra Karimi, Michał Kopczyński, Aleksandra Leszczyk, Artur Nowak, Ram Dhari Pandey, Emil Sujkowski, Julian Świerczyński, Julia Szczuczko, Lena Szczuczko, Somayeh Ahmadkhani, Katharina Boguslawski, Iulia Brumboiu, Marta Gałyńska, Dariusz Kędziera, Maximilian Kriebel, Paweł Tecmer, Piotr Szymon Żuchowski, PyBEST 2.1.0, 2025

If you use PyBEST, please cite the following:

Katharina Boguslawski, Filip Brzęk, Rahul Chakraborty, Kacper Cieślak, Seyedehdelaram Jahani, Aleksandra Leszczyk, Artur Nowak, Emil Sujkowski, Julian Świerczyński, Somayeh Ahmadkhani, Dariusz Kędziera, Maximilian H. Kriebel, Piotr Szymon Żuchowski, Paweł Tecmer, “PyBEST: Improved functionality and enhanced performance”, Computer Physics Communications, 297, 2024, https://doi.org/10.1016/j.cpc.2023.109049.

Katharina Boguslawski, Aleksandra Leszczyk, Artur Nowak, Filip Brzęk, Piotr Szymon Żuchowski, Dariusz Kędziera, Paweł Tecmer, “Pythonic Black-box Electronic Structure Tool (PyBEST). An open-source Python platform for electronic structure calculations at the interface between chemistry and physics”, Computer Physics Communications, 264, 2021, https://doi.org/10.1016/j.cpc.2021.107933.