TURBOMOLE Users Forum
TURBOMOLE Modules => Riper => Topic started by: ander210 on October 21, 2019, 07:15:32 PM
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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
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Unfortunately, excited states are not yet implemented for periodic boundary conditions.