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The Journal of Physical Chemistry A • Vol 129 • No 8
Overview of Developments in the MRCC Program System
February 2025 • Dávid Mester, Péter R. Nagy, József Csóka, László Gyevi‐Nagy, P. Bernát Szabó, Réka A. Horváth, Klára Petrov, Bence Hégely, Bence Ladóczki, Gyula Sam…
mrcc is a versatile suite of quantum chemistry programs designed for accurate <i>ab initio</i> and density functional theory (DFT) calculations. This contribution outlines the general features and recent developments of the package. The most popular features include the open-ended coupled-cluster (CC) code, state-of-the-art CC singles and doubles with perturbative triples [CCSD(T)], second-order algebraic-diagrammatic construction, and combined wave function theory-DFT approaches. Cost-reduction techniques are imp…
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