TURBOMOLE Users Forum

TURBOMOLE Modules => Riper => Topic started by: ander210 on October 21, 2019, 07:15:32 PM

Title: Excited states for periodic boundary conditions?
Post by: ander210 on October 21, 2019, 07:15:32 PM

I have a crystal structure for which I need to calculate the excitation energies at various crystallographic sites. Is there any way to combine periodic boundary conditions with a method that yields excited states? Or am I better off using a large supercell with non-periodic boundaries?

Thanks

Title: Re: Excited states for periodic boundary conditions?
Post by: mas on October 22, 2019, 07:55:33 PM

Unfortunately, excited states are not yet implemented for periodic boundary conditions.