Roman Fanta, Petr Jurečka and Matúš Dubecký publikovali nový článek!

Why Nondynamic Correlation Matters for ππ Stacking? Lessons from the Benzene Dimer Odkaz zde: https://doi.org/10.1021/acs.jpclett.5c02576 Abstrakt: 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 the performance of theoretical approaches in describing…