P. PuphasukT. RemsungnenKhon Kaen UniversityMahidol University2018-06-112018-06-112012-07-04Journal of Computational and Theoretical Nanoscience. Vol.9, No.6 (2012), 889-89315461963154619552-s2.0-84863109011https://repository.li.mahidol.ac.th/handle/20.500.14594/13958The intermolecular interaction between CO 2 and 2-Methylimidazole has been derived by modifying the parameters of AMBER force field to ab initio single point energies. Each energy is obtained at HF/6-31G(d). The influence of basis set superposition error (BSSE) has been taken into consideration. We found that the BSSE correction is required for obtaining the reliable interaction energies. The Levenberg-Marquardt algorithm is used for parameters refinement. These new parameters are found to be able to represent QM data better than the original AMBER parameters. Copyright © 2012 American Scientific Publishers.Mahidol UniversityChemistryEngineeringMaterials ScienceMathematicsPhysics and AstronomyArticleSCOPUS10.1166/jctn.2012.2112