The journal of physical chemistry letters
Why Nondynamic Correlation Matters for ππ Stacking? Lessons from the Benzene Dimer.
Roman Fanta, Petr Jurečka, Matúš Dubecký
Published: 202510.1021/acs.jpclett.5c02576
Abstract
Two leading methods for benchmarking ππ interactions are fixed-node diffusion Monte Carlo (DMC) and coupled cluster with singles, doubles, and perturbative triples [CCSD(T)]. The parallel-displaced benzene dimer (BZPD) is a key model for assessing th…
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