caa a22 4500 60548709X CHVBK 20210128100449.0 cr unu---uuuuu 210128e20150101xx s 000 0 eng 10.1007/s00214-014-1589-z doi (NATIONALLICENCE)springer-10.1007/s00214-014-1589-z Lu Shih-I Department of Chemistry, Soochow University, No. 70 Lin-Shih Road, 111, Taipei City, Taiwan aut On the performance of range-separated hybrid in computations of dynamic quadratic polarizability of solution-phase organic molecules: a comparison to MP2(Full) calculation [Elektronische Daten] [Shih-I Lu] We have assessed six range-separated hybrids (CAM-B3LYP, LC-PBE, ωB97, ωB97X, ωB97X-D and M11) in evaluating the dynamic quadratic polarizability along the direction of the molecular dipole moment, β μ (−2ν; ν; ν; 0), by comparing with MP2(Full)-calculated data. There are 104 solution-phase organic molecules included in the set. Both geometry optimizations and β μ (−2ν; ν; ν; 0) computations have been carried out by the same functional. Calculated results showed that simultaneous modeling geometrical and electronic effects improved significantly the nonlinear optical (NLO) property of interest. More generally, our numerical assessment revealed that the CAM-B3LYP functional could be the reasonable choice for NLO property computations. Springer-Verlag Berlin Heidelberg, 2014 Range-separated hybrid nationallicence Dynamic quadratic polarizability nationallicence Solution-phase organic molecule nationallicence Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/1(2015-01-01), 1-8 1432-881X 134:1<1 2015 134 214 https://doi.org/10.1007/s00214-014-1589-z text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-014-1589-z text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- Lu Shih-I Department of Chemistry, Soochow University, No. 70 Lin-Shih Road, 111, Taipei City, Taiwan aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/1(2015-01-01), 1-8 1432-881X 134:1<1 2015 134 214