On the use of bond functions in molecular calculations

摘要

The effect of bond functions and the related problems are studied by performing the fourthhyphen;order Moslash;llerndash;Plesset perturbation calculations for the dissociation energy of the ground state F2molecule, using a series of basis sets systematically extended with polarization functions and bond functions. The results show the usefulness of bond functions if the basis set superposition errors (BSSE) are corrected by the counterpoise method. A new interpretation of BSSE effect and the counterpoise method is given.