Journal of Computations & Modelling
A comparative study of DFT/LDA with higher levels of theory on ð-ð interactions: A typical case for the benzene dimer
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The description of
the interactions involving species that have ð-ð configuration presents a real challenge in utilizing theoretical calculations.
The problem arises from the kind of theoretical approaches employed to describe
the nature of these non-covalent interactions. Various workers have described
the interactions purely as Van der Waals, whilst others consider it as a
competition between many other forces. Present approaches describing these
interaction effects are computationally expensive. We report a pseudopotential
base density functional theory (DFT) calculations within the local density
approximation (LDA) and compared our results with other higher theories
describing the ð-ð stacking interactions. By using
benzene dimer as a prototype species, we find that, DFT/LDA compares favourably
well with other descriptions as a reliable alternative method.