A comparative study of DFT/LDA with higher levels of theory on π-π interactions: A typical case for the benzene dimer

Abstract

A real challenge to theory. The problem arises from the kind of theoretical approaches employed to describe the nature of the non-covalent interactions. Various workers have described the interactions purely as Van der Walls whilst others consider it as a competition between many other forces. Present approaches describing these interaction effects are computationally expensive. We report a pseudo potential-base density functional theory (DFT) calculations within the local density approximation (LDA) and compared our results with other higher theories describing the - interactions. By using benzene dimer as a prototype species, we find that DFT/LDA compares favorably well with other descriptions as a reliable alternative method.