FIRST ORDER HYPERPOLARIZABILITY OF 5-FLUORO-1,3-DIMETHYL URACIL USING COMPUTATIONAL METHODS

During the past decades it has been shown that Time Dependent Density Functional Theory (TD-DFT) is able to predict accurately and efficiently the polarizability of molecules, when using appropriate exchange-correlation potentials and (large) basis sets. In recent days organic single crystals are gaining important due to good optical behaviour. https://journalnx.co