title: Long-range-corrected hybrid density functionals including random phase approximation correlation: application to noncovalent interactions.
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.
authors.affiliation: Department of Chemistry, Rice University, Houston, Texas 77005, USA. bjanesko@rice.edu
authors.forename: Benjamin G
authors.initials: BG
authors.lastname: Janesko
authors.forename: Thomas M
authors.initials: TM
authors.lastname: Henderson
authors.forename: Gustavo E
authors.initials: GE
authors.lastname: Scuseria
mesh_terms: D003198:Computer Simulation; D006860:Hydrogen Bonding; D008956:Models, Chemical; D005741:Noble Gases / Q000737:chemistry; D011789:Quantum Theory
chemical_list: D005741:Noble Gases