Comparison of conventional ab initio and DFT quantum chemical methods. The electric moments and (hyper)polarizability of H-C≡C-C≡C-H as a test case

摘要

We report an analysis of the performance of widely used density functional theory methods in theoretical predictions of electric multipole moments, polarizabilities and hyperpolarizabilities. Our method relies on graph theoretic arguments and pattern recognition techniques. Theoretical descriptions of the molecular properties of diacetylene (H-C≡C-C≡C-H), obtained via M0ller-Plesset perturbation theory, Coupled-cluster methods and a collection of density functional theory methods, are analyzed and compared. Our analysis brings forth essential characteristics of the relative merit of the various quantum chemical methods in molecular property calculations.