On the performance of range-separated hybrid in computations of dynamic quadratic polarizability of solution-phase organic molecules: a comparison to MP2(Full) calculation
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| 024 | 7 | 0 | |a 10.1007/s00214-014-1589-z |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-014-1589-z | ||
| 100 | 1 | |a Lu |D Shih-I |u Department of Chemistry, Soochow University, No. 70 Lin-Shih Road, 111, Taipei City, Taiwan |4 aut | |
| 245 | 1 | 0 | |a On the performance of range-separated hybrid in computations of dynamic quadratic polarizability of solution-phase organic molecules: a comparison to MP2(Full) calculation |h [Elektronische Daten] |c [Shih-I Lu] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2014 | ||
| 690 | 7 | |a Range-separated hybrid |2 nationallicence | |
| 690 | 7 | |a Dynamic quadratic polarizability |2 nationallicence | |
| 690 | 7 | |a Solution-phase organic molecule |2 nationallicence | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/1(2015-01-01), 1-8 |x 1432-881X |q 134:1<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-014-1589-z |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-014-1589-z |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 100 |E 1- |a Lu |D Shih-I |u Department of Chemistry, Soochow University, No. 70 Lin-Shih Road, 111, Taipei City, Taiwan |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/1(2015-01-01), 1-8 |x 1432-881X |q 134:1<1 |1 2015 |2 134 |o 214 | ||