title: On the potential application of DFT methods in predicting the interaction-induced electric properties of molecular complexes. Molecular H-bonded chains as a case of study.
abstract: A detailed analysis of the selected DFT functionals for the calculations of interaction-induced dipole moment, polarizability and first-order hyperpolarizability has been carried out. The hydrogen-bonded model chains consisting of HF, H(2)CO and H(3)N molecules have been chosen as a case study. The calculations of the components of the static electric properties using the diffuse Dunning's basis set (aug-cc-pVDZ) have been performed employing different types of density functionals (B3LYP, LC-BLYP, PBE0, M06-2X and CAM-B3LYP). Obtained results have been compared with those gained at the CCSD(T) level of theory. The counterpoise correction scheme, namely site-site function counterpoise, has been applied in order to eliminate basis set superposition error. The performed tests allow to conclude that the DFT functionals can provide a useful tool for prediction of the interaction-induced electric properties, however a caution has to be urged to their decomposition to the two- and many-body terms.
authors.affiliation: Institute of Physical and Theoretical Chemistry, University of Technology, Wybrzeże Wyspiańskiego 27, 50-370 Wroclaw, Poland. agnieszka.zawada@pwr.wroc.pl
authors.forename: Agnieszka
authors.initials: A
authors.lastname: Zawada
authors.forename: Anna
authors.initials: A
authors.lastname: Kaczmarek-Kędziera
authors.forename: Wojciech
authors.initials: W
authors.lastname: Bartkowiak
mesh_terms: D000465:Algorithms; D006860:Hydrogen Bonding; D008956:Models, Chemical; D008958:Models, Molecular; D055672:Static Electricity