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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
Author(s) -
BaranowskaŁa̧czkowska Angelika,
Bartkowiak Wojciech,
Góra Robert W.,
Pawłowski Filip,
Zaleśny Robert
Publication year - 2012
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23197
Subject(s) - dipole , conjugated system , density functional theory , basis (linear algebra) , range (aeronautics) , computational chemistry , molecule , computation , basis set , molecular physics , chemistry , polarizability , atomic physics , statistical physics , physics , chemical physics , materials science , mathematics , quantum mechanics , nuclear magnetic resonance , algorithm , geometry , composite material , polymer
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.