Investigation of intermolecular potential energy surface of CO-OCS system

The potential energy surface (PES) for CO- OCS system is studied using CCSD(T) and QCSID(T) methods. Several basis sets of aug-cc-pVTZ, cc-pVTZ, aug-cc-pVDZ, cc- pVDZ and cc-pVQZ have been investigated; from which the aug-cc-pVTZ basis set is selected as the appropriate one. Then, the potential energy curves of three different shapes (T-shape, TO shape and X-shape) of the CO-OCS system such as the depth of the potential well, the position of the potential well in the half width and the diameter of the hard sphere have .been studied. Finally, the CP correction was used to eliminate the BSSE error for all the calculations