Polarization consistent basis sets. IV. The basis set convergence of equilibrium geometries, harmonic vibrational frequencies, and intensities

The basis set convergence of geometries, vibrational frequencies, and associated infrared intensities is investigated for density-functional methods. The recently proposed polarization consistent basis sets give an exponential convergence to the basis set limit, with each step up in quality providing an improvement of almost an order of magnitude. It is shown that the polarization consistent basis sets provide results closer to the basis set limit than alternative basis sets of similar quality. (C) 2003 American Institute of Physics.