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physics.chem-ph2024
Beyond the Dailey-Townes model: chemical information from the electric field gradient
G. Fabbro, J. Pototschnig, T. Saue
In this work, we reexamine the Dailey-Townes model by systematically investigating the electric field gradient (EFG) in various chlorine compounds, dihalogens, and the uranyl ion.…
physics.chem-ph2024★ 6 cited
Generating coupled cluster code for modern distributed memory tensor software
Jan Brandejs, Johann Pototschnig, Trond Saue
Using GPU-based HPC platforms efficiently for coupled cluster computations is a challenge due to heterogeneous hardware structures. The constant need to adapt software to these str…