Long range interaction energies using Gaussian basis sets and a one center method

Abstract A one center method, based on the work of Karplus and Kolker, is discussed and used to calculate the induction energy, through O (R −8), for the H (l s) – H + interaction employing two types of Gaussian basis sets constructed from functions of the form r j e −αr 2. The effective hydrogen atom excitation energies and transition multipole moment matrix elements generated in these calculations are used to calculate the dispersion energy for the H (l s) – H (l s) interaction, through O (R −10), and the R −9 triple dipole energy corresponding to the interaction of three H (l s) atoms. The results indicate that Gaussian functions can form good basis sets for obtaining long range forces for a variety of multipole interaction energies.