Chemistry Letters, Vol.29, No.3, 222-223, 2000
A density functional study for hydrogen bond energy by employing real space grids
In order to examine the efficiency of a nobel real space grid method for density functional theory (DFT) calculations, the hydrogen bond energy of the water dimer was computed. It was demonstrated Chat the real space grid augmented by double grid near the, atomic core can yield a realistic hydrogen bond energy curve of the water dimer.