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##

FDE with hybrid and orbital-dependent functionals

In order to use local
approximations (15.1)
and (15.8) with `FDE`

, the flag `-f`

*string* must be add to the options of the script. Here *string*
denotes the local/semilocal approximation to hybrid or orbital-dependent
exchange-correlation potentials in
*v*_{emb}(**r**)
. All LDA/GGA
functionals in `TURBOMOLE`

can be considered as approximations.

For example, the command

FDE -p 3 -f b-lyp

can be used to approximate `bh-lyp`

or `b3-lyp`

hybrid non-additive potentials, while the command
FDE -p 3 -f pbe

approximates the `pbe0`

hybrid non-additive potentials.
Other combinations of functionals are not recommended (meta-GGA are not supported).
Finally, also calculations with the Local Hartree-Fock (LHF)
potential can be performed. In this case the command

FDE -p 3 -f becke-exchange

can be used to approximate the LHF non-additive potential[151].
Equivalent command: `--func`

*string*

`fde.input`

option: `func=`

*string*

TURBOMOLE M