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We introduce the "selPT" perturbative approach, based on ab initio moleculardynamics (AIMD), for computing accurate finite-temperature properties byefficiently using correlated wave-function methods. We demonstrate the power ofthe method by computing prototypical molecular enthalpies of adsorption inzeolite (CH$_4$ and CO$_2$ on protonated chabazite at 300~K) using the randomphase approximation. Results are in excellent agreement with experiment. Theimproved accuracy provided by selPT represents a crucial step towards the goalof truly quantitative AIMD prediction of experimental observables at finitetemperature.

Bridging molecular dynamics and correlated wave-function methods for accurate finite-temperature properties