title: On the performance of long-range-corrected density functional theory and reduced-size polarized LPol-n basis sets in computations of electric dipole (hyper)polarizabilities of π-conjugated molecules.
abstract: Static longitudinal electric dipole (hyper)polarizabilities are calculated for six medium-sized π-conjugated organic molecules using recently developed LPol-n basis set family to assess their performance. Dunning's correlation-consistent basis sets of triple-ζ quality combined with MP2 method and supported by CCSD(T)/aug-cc-pVDZ results are used to obtain the reference values of analyzed properties. The same reference is used to analyze (hyper)polarizabilities predicted by selected exchange-correlation functionals, particularly those asymptotically corrected.
authors.affiliation: Institute of Physics, Kazimierz Wielki University, Plac Weyssenhoffa 11, PL-85072 Bydgoszcz, Poland. angelika.baranowska@ukw.edu.pl
authors.forename: Angelika
authors.initials: A
authors.lastname: Baranowska-Łączkowska
authors.forename: Wojciech
authors.initials: W
authors.lastname: Bartkowiak
authors.forename: Robert W
authors.initials: RW
authors.lastname: Góra
authors.forename: Filip
authors.initials: F
authors.lastname: Pawłowski
authors.forename: Robert
authors.initials: R
authors.lastname: Zaleśny
mesh_terms: D008958:Models, Molecular; D009930:Organic Chemicals / Q000737:chemistry*; D010316:Particle Size; D011789:Quantum Theory
chemical_list: D009930:Organic Chemicals