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 electr ostatic moments for several DNA base pairs by gradient-corrected density fu nctional theory (DFT) using basis sets consisting of plane-wave or Gaussian -type functions. Our findings demonstrate that even with modest periodic ce ll dimensions and plane-wave cutoff energies, the plane-wave method yields equivalent results to Gaussian basis DFT using very large basis sets and co unterpoise corrections. (C) 1999 Elsevier Science B.V. All rights reserved.