Comparative study between ONIOM,ab initio and DFT methods,application: α and β L-fucopyranose

Abstract

The ONIOM method was used to reproduce geometrical parameters, atomic charges, dipole moment for α and β L-Fucopyranose which are biological interest molecules. The results of ONIOM(MP2/HF) and ONIOM(B3LYP/HF) calculations were compared to the values obtained by means of its corresponding theoretical levels MP2, DFT and RHF with 6-31G* bases set, using GAUSSIAN 98 software.