Author/Authors :
Wahlgren، نويسنده , , Ulf and Schimmelpfennig، نويسنده , , Bernd and Jusuf، نويسنده , , Sutjano and Strِmsnes، نويسنده , , Hege and Gropen، نويسنده , , Odd and Maron، نويسنده , , Laurent، نويسنده ,
Abstract :
The one-center approximation has been shown to be accurate in spin-orbit calculations, and in the present study this approach is extended to the scalar relativistic case. Results obtained on the uranyl ion and on Au2 are in agreement with fully relativistic one-component calculations, provided that the deep core, taken from the separate atoms, is kept frozen. It is also shown that the one-center approximation with frozen cores gives reliable results in geometry optimizations using gradient techniques.
