A UNIVERSAL BASIS-SET TO BE USED ALONG WITH PSEUDOPOTENTIALS

Universal basis sets from all-electron calculations can be adapted to be used along with pseudopotentials by the generator coordinate method (GCM). Calculations carried out with Hay and Wadt or Steven, Bash and Krauss pseudopotentials along with a universal basis set are in agree ment with all-electron calculations and also with improved basis sets specially developed to be used with pseudopotential. The support provi ded by GCM allows a simple procedure to enlarge or reduce the size of the universal basis set as well as a systematic procedure to include p olarization functions. (C) 1997 Elsevier Science B.V.