TURBOMOLE Users Forum

TURBOMOLE Modules => Define => Topic started by: sca on January 15, 2009, 09:05:51 PM

Title: HOMO-LUMO gap
Post by: sca on January 15, 2009, 09:05:51 PM

Hello,

When I did some DFT calculations for the adsorption of small metal clusters on a metal oxide surface, some of the optimized structures have HOMO higher in energy than LUMO. Even though I used the scforbitalshift option, this order did not change. Has anyone came across a similar situation? I would greatly appreciate any suggestion regarding the seriousness of this problem and how do I correct it!!! - Thanks!