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physics.chem-ph2025★ 1 cited
eT 2.0: An efficient open-source molecular electronic structure program
Sarai Dery Folkestad, Eirik F. Kjønstad, Alexander C. Paul +34
The eT program is an open-source electronic structure program with emphasis on performance and modularity. As its name suggests, the program features extensive coupled cluster capa…
physics.chem-ph2025
Similarity Constrained CC2 for Efficient Coupled Cluster Nonadiabatic Dynamics
Leo Stoll, Sara Angelico, Eirik F. Kjønstad +1
Despite their high accuracy, standard coupled cluster models cannot be used for nonadiabatic molecular dynamics simulations because they yield unphysical complex excitation energie…