Michal Novotný a František Karlický publikovali nový článek!

Ab initio investigation of excited states and absorption spectra of small mercury clusters (Hg2–5) Odkaz zde: https://doi.org/10.1063/5.0351354 Abstrakt: We report a systematic ab initio investigation of the excited states and absorption spectra of small mercury clusters (Hg2–5). Benchmarking multi-reference configuration interaction (MR-CISD) and equation-of-motion coupled-cluster (EOM-CCSD) methods shows that EOM-CCSD/aug-cc-PVTZ-PP reproduces atomic excitation energies within ±500…