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  • Title: Long-range-corrected hybrid density functionals including random phase approximation correlation: application to noncovalent interactions.
    Author: Janesko BG, Henderson TM, Scuseria GE.
    Journal: J Chem Phys; 2009 Jul 21; 131(3):034110. PubMed ID: 19624184.
    Abstract:
    We recently presented a combination of a short-range density functional approximation with long-range random phase approximation (RPA) correlation [B. G. Janesko, T. M. Henderson, and G. E. Scuseria, J. Chem. Phys. 130, 081105 (2009)]. Here we show that this approach provides very accurate interaction energy predictions for a range of noncovalent complexes. Calculations on representative sets of hydrogen bonded, dipole-dipole, charge transfer, and weakly bound (van der Waals) complexes show that long-range RPA provides statistical errors comparable to CCSD(T) in moderate basis sets. This approach shows promise for providing accurate and computationally tractable models of noncovalent interactions in biological systems.
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