Wave-function and density functional theory studies of dihydrogen complexes

Abstract

We performed a benchmark study on a series of dihydrogen bond complexes and constructed a set of reference bond distances and interaction energies. The test set was employed to assess the performance of several wave-function correlated and density functional theory methods. We found that second-order correlation methods describe relatively well the dihydrogen complexes. However, for high accuracy inclusion of triple contributions is important. On the other hand, none of the considered density functional methods can simultaneously yield accurate bond lengths and interaction energies. However, we found that improved results can be obtained by the inclusion of non-local exchange contributions.

15 pages, 7 figures

References in corpus (2)

• Accuracy of basis-set extrapolation schemes for DFT-RPA correlation energies in molecular calculations
• Semilocal and Hybrid Density Embedding Calculations of Ground-State Charge-Transfer Complexes

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