Long-range-corrected hybrid density functionals including random phaseapproximation correlation: Application to noncovalent interactions

摘要

We recently presented a combination of a short-range density functional approximation withlong-range random phase approximation (RPA) correlation [B. G. Janesko, T. M. Henderson, andG. E. Scuseria, J. Chem. Phys. 130, 081105 (2009)]. Here we show that this approach provides veryaccurate interaction energy predictions for a range of noncovalent complexes. Calculations onrepresentative sets of hydrogen bonded, dipole-dipole, charge transfer, and weakly bound (van derWaals) complexes show that long-range RPA provides statistical errors comparable to CCSD(T) inmoderate basis sets. This approach shows promise for providing accurate and computationallytractable models of noncovalent interactions in biological systems.