Efficient evaluation of the Fourier transform over products of Slater-type orbitals on different centers
Efficient evaluation of the Fourier transform over products of Slater-type orbitals on different centers
Using the shift-operator technique, a compact formula for the Fourier transform of a product of two Slater-type orbitals located on different atomic centers is derived. The result is valid for arbitrary quantum numbers and was found to be numerically stable for a wide range of geometrical parameters and momenta. Details …