Ab initio calculations, which are quantum mechanical calculations performed without any experimentally determined input, require significant computational power. Ab initio calculations are called a Hartree-Fock (HF) calculation, where the primary approximation is the central field approximation in which the electron-electron Read more…

  Density function theory (DFT) has been a popular method for electronic structure calculations in computational chemistry. B3LYP is frequently used as a DFT functional for organic molecules because DFT calculations are less computationally demanding. Standard DFT functional including B3LYP Read more…