TY - JOUR TI - 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 AU - Baranowska-Łączkowska, Angelika AU - Bartkowiak, Wojciech AU - Góra, Robert W. AU - Pawłowski, Filip AU - Zaleśny, Robert T2 - Journal of Computational Chemistry AB - 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. © 2012 Wiley Periodicals, Inc. DA - 2013/// PY - 2013 DO - 10.1002/jcc.23197 DP - Wiley Online Library VL - 34 IS - 10 SP - 819 EP - 826 J2 - J. Comput. Chem. SN - 1096-987X UR - http://onlinelibrary.wiley.com/doi/10.1002/jcc.23197/abstract Y2 - 2013/04/11/12:51:19 KW - LPol-n basis sets KW - electric dipole polarizability KW - first electric dipole hyperpolarizability KW - long–range–corrected density functional theory KW - second electric dipole hyperpolarizability ER -