In this article, we propose an efficient algorithm for solving six-dimensional molecular Ornstein-Zernike (MOZ) equation. In this algorithm, the modified direct inversion in iterative subspace, which is known as the fast convergent method for solving the integral equation theory of liquids, is adopted. This method is found to be effective for the convergence of the MOZ equation with a simple initial guess. For the accurate averaging of the correlation functions over the molecular orientations, we use the Lebedev-Laikov quadrature. The appropriate number of grid points for the quadrature is decided by the analysis of the dielectric constant. We also analyze the excess chemical potential of aqueous ions and compare the results of the MOZ with those of the reference interaction site model.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry