TURBOMOLE Users Forum
TURBOMOLE Modules => Define => Topic started by: greisen on March 21, 2011, 03:14:35 PM
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Hi all,
I have a metal cluster where there is a charge transfer - I have calculated the "adiabatic" state of the system using DFT where the electron gets delocalized - I would like to see if it is possible to compute the diabatic states of my redox process here in Turbomole - I have not been able to find any keywords for this kind of optimization. Is it possible to do within the turbomole frame?
Thanks in advance
Best regards,