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FDE with subsystem B taken frozen

FDE can perform embedding calculations where the subsystem B is taken frozen, i.e. without scf calculation on it using an embedding potential. Therefore only one step will be performed if the flag --frozen will be used

                         FDE -p 3 --frozen
The frozen embedding calculation is store in the subdirectory STEP1/SUBSYSTEM_A. The control file is modified with the following keywords:
$fde read
$fde-input zj file=fde_ZJ.mat
$fde-input kxc file=fde_KXC.mat
The program dscf will read the submatrices fde_ZJ.mat and fde_KXC.mat and add them to the Hamiltonian.

fde.input option: frozen=1



TURBOMOLE M