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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 vemb(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