Author/Authors :
Gianna Moscardo، نويسنده , , Federico and Pérez-Jiménez، نويسنده , , A.J. and Sancho-Garc??a، نويسنده , , J.C. and San Fabi?n، نويسنده , , Emilio، نويسنده ,
Abstract :
The application of single-determinant Kohn–Sham theory to the calculation of potential energy curves has been analyzed on the basis of the calculations for three diatomic molecules. Both the non-polarized and the polarized results show that the one-determinant approach does not provide exact potential energy curves for the ground state. These deficiencies cannot be corrected by the correlation potential without explicitly including a dependence on more Slater determinants.
