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FDE charged subsystems

FDE can perform calculations for charged closed-shell systems whose charge is localized on one or both subsystems. To localize the charge on a given subsystem, --chargeA= integer must be used for the subsystem A and --chargeB= integer for the B one. Here integer denotes the charge added to the neutral subsystem. For example, the command
                      FDE -p 3 --chargeA= 2
performs a FDE calculation for a negative charged closed shell system (for example Zn( H2 O)22+ ) whose subsystem B has charge 2 . Note that in this case the starting control file must have a charge +2.

fde.input option: chargeA= integer , chargeB= integer



TURBOMOLE M