Gaussian-transform method for molecular integrals. II. Evaluation of molecular properties

Abstract

The Gaussian-transform approach to the evaluation of multicenter molecular integrals is developed for one- and two-electron coordinate operators averaged over a wavefunction which is constructed from one-electron orbitals composed of exponential basis sets. The general method is outlined and applied to a number of electric- and magnetic-interaction operators. Formulas for these operators are given not only for exponential orbitals but also for Gaussian orbitals, which enter at an intermediate stage in the treatment of the exponential case. The complete analysis, supported by numerical data gathered from test programs, serves to demonstrate that the Gaussian-transform method represents a possible approach to the determination of polyatomic wavefunctions and their properties.