Cover Image, Volume 113, Issue 10


original image

The development of efficient algorithms for the translation of spherical harmonics is of paramount importance to improve the performance of computational programs for evaluation of molecular properties like the electrostatic potential and field, and the electrostatic energy. The article by Jaime Fernández Rico, Rafael López, Ignacio Ema, and Guillermo Ramírez on page 1544 reports one such development, introducing new general formulas for the translation of regular and irregular real spherical harmonics. As these formulas allow the efficient evaluation of the potential generated by sets of multipoles at a given point, they are especially beneficial for the calculation of large systems, such as macromolecules and molecular aggregates.