The term BLYP refers to a popular density functional used in computational chemistry, particularly within the field of Density Functional Theory (DFT). BLYP is an acronym derived from the combination of the Becke exchange functional (B) and the Lee-Yang-Parr correlation functional (LYP). This functional is utilized to approximate the exchange-correlation energy of a system, which is crucial for predicting molecular properties and reaction mechanisms in catalysis.
