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

Issue title: Atomic and molecular nonlinear optics: Theory, Experiment and Computation A homage to the pioneering work of Stanisław Kielich (1925-1993)

Guest editors: G. Maroulis, T. Bancewicz, B. Champagne and A.D. Buckingham

Article type: Research Article

Authors: Moussi, Sofiane | Ouamerali, Ourida

Affiliations: Laboratory of Physico-Chimie Théorique et Chimie Informatique, Faculty of Chemistry, U. S. T. H. B University, 16111 Algiers, Algeria

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.

DOI: 10.3233/JCM-2010-0339

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 10, no. 3-6, pp. 513-533, 2010