Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges

摘要: The current state of the art in wavefunction-based electronic structure methods is illustrated via discussions most important effects incorporated into a selection high-accuracy chosen from chemical literature. If one starts with high-quality correlation treatment, such as provided by CCSD(T) coupled cluster method, leading include convergence results respect to 1-particle basis set, (outer)core/valence correlation, scalar relativistic and number smaller effects. For thermochemical properties heat formation, zero-point vibrational energy also becomes important, introducing its own set difficulties computational approach. Changes various components systems incorporate heavier elements size grows are considered. Finally, challenges arising desire extend existing transition metal