A standard grid for density functional calculations

Abstract An efficient and reasonably accurate grid, designated SG-1, is proposed for use in density functional calculations. Defined for all atoms from H to Ar, SG-1 is recommended as a standard grid, analogous to the various standard basis sets which are used in contemporary quantum chemistry. In calculations on systems of moderate size, the differences between SG-1 and very large grids are of the order of 0.2 kcal/mol, yet SG-1 is sufficiently small to be applied to large systems.

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