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.com

Keywords

B3LYP, HF, density functional theory., molecular polarizability

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