Читать книгу Computational Methods in Organometallic Catalysis - Yu Lan - Страница 42

Over the past several decades, hundreds of DFT methods have been developed. Generally speaking, the accuracy has been improved according to the developed date of density functionals; however, their application scope and field are often restricted by their own profiles. In the field of computational organic and organometallic chemistry, the choice of density functional and basis set is often uncertain, which is more often based on past experience of experimenters. This results in computational data depending on the selection of density functional and basis, which may lead to inaccurate and incomparable computational results. The challenge now is to find a density functional that can be adapted to as many systems as possible and with sufficient precision.