PreprintThe Journal of Chemical Physics2021
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Evgeny Epifanovsky, Andrew T. B. Gilbert, Xintian Feng, et al.
This paper summarizes technical advances in the Q-Chem 5 quantum chemistry package, including new many-body methods, core-level spectroscopy tools, and high-performance computing capabilities.
1.4kAug 23, 2021