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Keywords for Module ODFT

For the orbital-dependent functionals (OEP-EXX or LHF) run the odft program (see Chapter 16). For OEP-EXX options see Section 16.3.

The options for the LHF potential can be specified in as follows (non default options are indicated in square-brackets and can be set by the lhfprep script):

$lhf
   off-diag    on  [off ] 
   numerical-slater off [ on ] 
   pot-file [save] [load]
   asymptotic dynamic=1.d-3 [on | off ] 
   [ homo     1b1u ]
   [ homob    1b1u ]   # ONLY UNRESTRICTED
   conj-grad conv=1.d-7 maxit=20 output=1 cgasy=1
   slater-dtresh    1.d-9
   slater-region     7.0 0.5 10.0 0.5
   corrct-region             10.0 0.5
   [ slater-b-region   7.0 0.5 10.0 0.5 ] # ONLY UNRESTRICTED
   [ corrct-b-region           10.0 0.5 ] # ONLY UNRESTRICTED
   correlation [func=lyp] [func=vwn]

Explanantion:

off-diag off

calculation of the KLI exchange potential.
off-diag on

calculation of the LHF exchange potential (default).
numerical-slater on

the Slater potential is calculated numerically everywhere.
numerical-slater off

the Slater potential is calculated using orbital basis set (default).
asymptotic off

The exchange potential is just replaced by -1/r in the asymptotic region.
asymptotic on

Full asymptotic-treatment and use of the numerical Slater in the near asymptotic-region.
asymptotic dynamic=1.d-3

Automatic switching on (off) to the special asymptotic treatment if the differential density-matrix rms is below (above) 1.d-3 (default)
pot-file save

the converged Slater and correction potentials for all grid points are saved in the files slater.pot and corrct.pot, respectively.
pot-file load

The Slater potential is not calculated but read from slater.pot (the correction potential is instead recalculated). For spin unrestricted calculations the corresponding files are slaterA.pot, slaterB.pot, corrctA.pot and correctB.pot.
homo

allows the user to specify which occupied orbital will not be included in the calculation of correction potential: by default the highest occupied orbital is selected. homob is for the beta spin.
correlation func=functional

a correlation functional can be added to the LHF potential: use func=lyp for LYP, or func=vwn for VWN5 correlation.



Subsections
next up previous contents index
Next: For expert users Up: Format of Keywords and Previous: Scalar-relativistic Douglas-Kroll-Hess (DKH) Hamiltonian   Contents   Index
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