title: Predicting C-H/pi interactions with nonlocal density functional theory.
abstract: We examine the performance of a recently developed nonlocal density functional in predicting a model noncovalent interaction, namely the weak bond between an aromatic pi system and an aliphatic C--H group. The new functional is a significant improvement over traditional density functionals, providing results which compare favorably to high-level quantum-chemistry techniques, but at considerably lower computational cost. Interaction energies in several model C--H/pi systems are in good general agreement with coupled-cluster calculations, though equilibrium distances are consistently overpredicted when using the revPBE functional for exchange. The new functional predicts changes in energy upon addition of halogen substituents correctly.
authors.affiliation: Naval Surface Warfare Center, Indian Head, Maryland 20640, USA. joseph.p.hooper@navy.mil
authors.forename: Joe
authors.initials: J
authors.lastname: Hooper
authors.forename: Valentino R
authors.initials: VR
authors.lastname: Cooper
authors.forename: Timo
authors.initials: T
authors.lastname: Thonhauser
authors.forename: Nichols A
authors.initials: NA
authors.lastname: Romero
authors.forename: Frank
authors.initials: F
authors.lastname: Zerilli
authors.forename: David C
authors.initials: DC
authors.lastname: Langreth