UT theoretical chemistry code forum

Dear Prof. Graeme, Thanks a lot for your answer to the question. With regards, Farid

Dear fellows, I am calculating dissociation of CO on Fe promoted Ru surface. I have 66 atoms in this system. Out of which two are of Fe. I am carrying out spinpolarized calculations. The calculations are carried out on above and below the slab of FeRu system to cancel any dipole induced in the surfa...