Benchmarking quantum chemistry methods for spin –state energetics of iron complexes against quantitative experimental data

Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00105K, PaperMariusz Rado ń The accuracy of relative spin –state energetics predicted by selected quantum chemistry methods: coupled cluster theory at the CCSD(T) level, multiconfigurational perturbation theory (CASPT2, NEVPT2), multireference configuration interaction at the MRCISD+Q... The content of this RSS Feed (c) The Royal Society of Chemistry

Source: RSC - Phys. Chem. Chem. Phys. latest articles - February 11, 2019 Category: Chemistry Authors: Mariusz Rado ń Source Type: research