Phys Chem Chem Phys 2021 Apr;23(15):9571-9584
School of Physics and Physical Engineering, Qufu Normal University, 273165 Qufu, China and Department of Physics, Universidade Federal do Espírito Santo, 29075-910 Vitória, Brazil and Department of Chemistry, and Chemistry Centre, University of Coimbra, 3004-535 Coimbra, Portugal.
Cost-effectiveness and accuracy are two basic pillars in electronic structure calculations. While cost-effectiveness enhances applicability, high accuracy is sustained when employing advanced computational tools. With the gold standard method of ab initio quantum chemistry at the focal point, canonical CCSD(T) and modern explicitly correlated CCSD(T)-F12 calculations are employed hand in hand to develop accurate hybrid post-CBS extrapolation schemes, which are validated using popular training sets involving a total of 130 molecules. Read More