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physics.chem-ph2025
Rank-reduced equation-of-motion coupled cluster formalism with full inclusion of triple excitations
Piotr Michalak, Michał Lesiuk
In this work we describe the rank-reduced variant of the equation-of-motion coupled cluster theory with complete inclusion of single, double, and triple excitations. The advantage…
physics.data-an2025★ 8 cited
Estimating complete basis set extrapolation error through random walk
Jakub Lang, Michał Przybytek, Michał Lesiuk
We propose a method of estimating the uncertainty of a result obtained through extrapolation to the complete basis set limit. The method is based on an ensemble of random walks whi…