FDEcan 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= 2performs 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.
chargeA= integer ,