Next: For expert users
Up: LHF
Previous: LHF
Contents
Index
 1)
 Do a HartreeFock calculation using dscf.
 2)
 Use the script lhfprep to prepare the
control file
(the old control file will be saved in control.hf and the
molecular orbitals in mos.hf or in
alpha.hf and beta.hf
for the spinunrestricted case). See lhfprep help for options.
 3)
 Run again dscf.
Otherwise the LHF functional can be selected in define: in this case default
options are used.
Options for the LHF potential can be specified as follows ( see also
lhfprep help
)
$lhf
offdiag on
numericalslater off
potfile save
asymptotic dynamic=1.d3
homo 1b1u
homob 1b1u # ONLY UNRESTRICTED
conjgrad conv=1.d7 maxit=20 output=1 cgasy=1
slaterdtresh 1.d9
slaterregion 7.0 0.5 10.0 0.5
corrctregion 10.0 0.5
slaterbregion 7.0 0.5 10.0 0.5 # ONLY UNRESTRICTED
corrctbregion 10.0 0.5 # ONLY UNRESTRICTED
correlation func=lyp


 offdiag off

calculation of the KLI exchange potential. By default
the LHF exchange potential is computed (offdiag on
).
 numericalslater on

the Slater potential is calculated numerically everywhere: this is
more accurate but much more expensive.
 numericalslater off

leads to accurate results only
for firstrow elements or if an uncontracted basis set or a basis set
with special additional contractions is used: in other cases
numericalslater on
has to be used (this is default).
 asymptotic

for asymptotic treatment there are three options:
 asymptotic off

No asymptotictreatment and no use
of the numerical Slater. The total exchange potential is
just replaced by in the asymptotic region.
This method is the fastest one but can be used only for the
densitymatrix convergence or if Rydberg virtual orbitals are of no interest.
 asymptotic on

Full asymptotictreatment and use
of the numerical Slater in the near asymptoticregion.
 asymptotic dynamic=1.d3

Automatic switching on (off) to the special asymptotic treatment if the
differential densitymatrix rms is below (above) 1.d3.
This is the default.
 potfile save

the converged
Slater and correction potentials for all grid points
are saved in the files slater.pot
and corrct.pot
, respectively.
Using potfile 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. This option is useful for those
systems where the HOMO of the starting orbitals (e.g. EHT, HF) is different
from the final LHF HOMO. 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.
Next: For expert users
Up: LHF
Previous: LHF
Contents
Index
TURBOMOLE