Calculations of molecular octopole moments for water and methane

Calculation of electric multipole moment integrals with the different screening parameters via the Fourier transform method

“…Quadrupole moment integrals were investigated by Wahl et al [26] and implemented for linear molecules by Bagus et al [27]. A specific and detailed evaluation of dipole moment integrals was studied by Rein et al [28], and octopole moment integrals by Swissler and Rein [21].…”

“…Effects of basis sets are believed to be more important than correlation on these high moments [20,3]. Recently, multipolemoment and other multicenter molecular integrals studies are used Slater-type orbitals (STOs) as basis set calculation on moments higher than quadrupole for polyatomic molecules [21].…”

Electric multipole moment integrals evaluated over slater-type orbitals

“…Basis set effects are believed to be more important than correlation on these high moments [20,3]. On the other hand, most multipole-moment studies are camed out using Gaussian basis sets; in fact, we are not aware of any recent Slater-type orbital (sro) basis set calculations on moments higher than quadrupole for polyatomic molecules (we note an early paper [21]). The drawback of Gaussian basis sets is apparent here: High moments expansion of electrostatic interactions is a good approximation only at long range, where the Gaussian functions are known to fall too sharply.…”