Assessment of density functional theory approaches to evaluate the first hyperpolarizabilities: The case of molecular switches
A Plaquet, B Champagne, L Ducasse… - AIP Conference …, 2015 - pubs.aip.org
The β contrast in molecular switches has been evaluated at different levels of approximation
to assess the performance of typical DFT methods, employing GGA, hybrid, and long-range
corrected exchange-correlation functionals. It appears that both the BLYP and B3LYP XC
functionals behave poorly and either strongly underestimate or overestimate the β contrasts.
On the other hand, the performance of the LC-BLYP functional is better, though the
improvement over HF is not systematic.
to assess the performance of typical DFT methods, employing GGA, hybrid, and long-range
corrected exchange-correlation functionals. It appears that both the BLYP and B3LYP XC
functionals behave poorly and either strongly underestimate or overestimate the β contrasts.
On the other hand, the performance of the LC-BLYP functional is better, though the
improvement over HF is not systematic.
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