An accurate computational model for the study of intermolecular interactions

Abstract

Computer simulations of the dielectric properties of water: Studies of the simple point charge and transferrable intermolecular potential models A new computational method within the framework of extended group function models is introduced for describing intermolecular interactions between closed shell systems. The model is size extensive, applicable for any intersystem distance, and has a conceptual structure which facilitates interpretation. The basis set superposition error can be eliminated at the correlation level. Test calculations have been performed on the helium dimer and the helium trimer.