SCC-DFTB calculation of the static first hyperpolarizability: From gas phase molecules to functionalized surfaces
S Nénon, B Champagne - The Journal of Chemical Physics, 2013 - pubs.aip.org
The performance of the self-consistent charge density functional tight binding (SCC-DFTB)
method for calculating the first hyperpolarizability of π-conjugated compounds has been
assessed with respect to results obtained with high-level ab initio methods and density
functional theory (DFT). The SCC-DFTB method performs similarly or better than DFT with
the PBE XC functional. Thus, if for small π-conjugated linkers SCC-DFTB can reproduce
trends, for longer chains the first hyperpolarizabilities are overestimated. In the case of push …
method for calculating the first hyperpolarizability of π-conjugated compounds has been
assessed with respect to results obtained with high-level ab initio methods and density
functional theory (DFT). The SCC-DFTB method performs similarly or better than DFT with
the PBE XC functional. Thus, if for small π-conjugated linkers SCC-DFTB can reproduce
trends, for longer chains the first hyperpolarizabilities are overestimated. In the case of push …
以上显示的是最相近的搜索结果。 查看全部搜索结果