New integral transforms for molecular properties and application to a massively parallel GIAO-SCF implementation (Q5932759)

Several new Gaussian integral transforms to be used with Rys quadrature numerical integration method are presented. These transforms are used in a massively parallel implementation of the gauge-invariant-atomic-orbital method for the calculation of chemical shifts in the context of ab initio Hartree-Fock self-consistent field theory. The computational scalability of the solution of the response equations is demonstrated.