Coupled-cluster techniques for computational chemistry: The CFOUR program package

• Published in: The Journal of chemical physics Vol. 152; no. 21; pp. 214108 - 214142
• Main Authors: Matthews, Devin A., Cheng, Lan, Harding, Michael E., Lipparini, Filippo, Stopkowicz, Stella, Jagau, Thomas-C., Szalay, Péter G., Gauss, Jürgen, Stanton, John F.
• Format: Journal Article
• Language: English
• Published: Melville American Institute of Physics 07.06.2020; American Institute of Physics (AIP)
• Subjects: Clusters; complete-active space self-consistent field; Computational chemistry; coupled-cluster methods; coupled-cluster theory; excited states; INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; MATHEMATICS AND COMPUTING; molecular properties; molecular quantum mechanics; Physics; Quantum chemistry; relativistic effects; software development

An up-to-date overview of the CFOUR program system is given. After providing a brief outline of the evolution of the program since its inception in 1989, a comprehensive presentation is given of its well-known capabilities for high-level coupled-cluster theory and its application to molecular proper...