A STANDARD GRID FOR DENSITY-FUNCTIONAL CALCULATIONS

An efficient and reasonably accurate grid, designated SG-1, is propose d for use in density functional calculations Defined for all atoms fro m H to Ar, SG-1 is recommended as a standard grid, analogous to the va rious standard basis sets which are used in contemporary quantum chemi stry. In calculations on systems of moderate size, the differences bet ween SG-1 and very large grids are of the order of 0.2 kcal/mol, yet S G-1 is sufficiently small to be applied to large systems.