FDE with periodic boundary conditions

[rinatn]

Hello,

Is it possible to run geometry optimization of a molecule in molecular crystal using frozen density embedding (FDE) with periodic boundary conditions in Turbomole 7.8?

When I run the `FDE`, the output files in the ISOLATED_SUBSYSTEMS directories are generated by `ridft`, not `riper`, even though the unit cell is defined in the control file. Does this mean FDE with periodic systems is only available in Turbomole 7.9?

Best regards,
Rinat

[uwe]

Hi,

FDE is the script that for molecular systems which is available since many years in Turbomole.

The new embedding feature of version 7.9 for periodic systems is done by the new riperembed script.

Best Regards