An ab initio study of DNA base pair hydrogen bonding: a comparison of plane-wave versus Gaussian-type function methods

We have computed ab initio binding energies, optimum geometries, and electrostatic moments for several DNA base pairs by gradient-corrected density functional theory (DFT) using basis sets consisting of plane-wave or Gaussian-type functions. Our findings demonstrate that even with modest periodic cell dimensions and plane-wave cutoff energies, the plane-wave method yields equivalent results to Gaussian basis DFT using very large basis sets and counterpoise corrections.