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Angelika Baranowska-Ła̧czkowska, Wojciech Bartkowiak, Robert W. Góra, Filip Pawłowski and Robert Zaleśny 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 Journal of Computational Chemistry 34

Article first published online: 28 DEC 2012 | DOI: 10.1002/jcc.23197

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Linear and nonlinear electric properties of six organic molecules are calculated using the recently developed LPol-n basis sets to assess their performance. Reference values of properties are obtained within the MP2 approximation using the Dunning's aug-ccpVTZ basis set and are supported by the CCSD(T)/aug-cc-pVDZ results. The performance of selected exchange-correlation functionals, including the long-range corrected ones, is investigated in this context.

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