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LHF

Use the Localized Hartree-Fock (LHF) method to obtain an effective Exact-Exchange Kohn-Sham potential (module dscf). The LHF method is a serial implementation for spin-restricted closed-shell and spin-unrestricted ground states.
$dft
 functional lhf
 gridsize 6
 test-integ

With the LHF potential Rydberg series of virtual orbitals can be obtained. To that end, diffuse orbital basis sets have to be used and special grids are required.

gridtype 4 is the most diffuse with special radial scaling; gridtype 5 is for very good Rydberg orbitals; gridtype 6 (default in Lhfprep) is the least diffuse, only for the first Rydberg orbitals.

Only gridsize 3-5 can be used, no multiple grids.

test-integ will check if the selected grid is accurate enough for the employed basis-set by performing a numerical integration of the norm of all orbitals.



Subsections

TURBOMOLE