STO-n G Basis Sets - Accuracy

Accuracy

The exact energy of the 1s electron of H atom is -0.5 hartree, given by a single Slater-type orbital with exponent 1.0. The following table illustrates the increase in accuracy as the number of primitive Gaussian functions increases from 3 to 6 in the basis set.

Basis set Energy
STO-3G -0.49491
STO-4G -0.49848
STO-5G -0.49951
STO-6G -0.49983

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