Directory
Raymond Gruber
The good choice of a functional : is the best the enemy of the good ?
Raymond Gruber
Density functional theory (DFT) has become the most preferred method for computing electronic structure in organic/organometallic chemistry because of it scales well with the system size and has a reasonable computational cost compared to wave function theory (WFT).
During the past decade, many new functionals for DFT calculation have been created. These functionals are more and more sophisticated including kinetic energy density (meta-GGA functional), Hartree-Fock exchange energy (hybrid and range-separated functionals) and even scaled MP2 energy (double hybrid functional).
Dealing with Heck reaction, the widely used functional is the hybrid B3LYP. We will show that B3LYP is not a good choice for amino-derivatives and that cheaper and more expensive functionals work better in our case.
