Hi,everyone:
Recently I have done some calculations about PdO absorbed on perovskite structure material. the absorption models was optimized with the same calculation level as the slab models and PdO molecular. However, some of the absorption models didn't get a convergence with higher calculation level. So could I optimize the slab models and PdO molecular with the calculation level I want,respectively? and hen I put the PdO molecualar on slab doing the optimization?
Any help will be appreciated, and I'm looking forward to your reply.
Sincerely,
Haizhao Li
Recently I have done some calculations about PdO absorbed on perovskite structure material. the absorption models was optimized with the same calculation level as the slab models and PdO molecular. However, some of the absorption models didn't get a convergence with higher calculation level. So could I optimize the slab models and PdO molecular with the calculation level I want,respectively? and hen I put the PdO molecualar on slab doing the optimization?
Any help will be appreciated, and I'm looking forward to your reply.
Sincerely,
Haizhao Li