Next: For expert users
- Do a Hartree-Fock calculation using dscf.
- Use the script lhfprep to prepare the
(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 spin-unrestricted case). See lhfprep -help for options.
- 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
homob 1b1u # ONLY UNRESTRICTED
conj-grad conv=1.d-7 maxit=20 output=1 cgasy=1
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
- off-diag off
calculation of the KLI exchange potential. By default
the LHF exchange potential is computed (
- numerical-slater on
the Slater potential is calculated numerically everywhere: this is
more accurate but much more expensive.
When ECP are used, turn on this option.
- numerical-slater off
leads to accurate results only
for first-row elements or if an uncontracted basis set or a basis set
with special additional contractions is used: in other cases
numerical-slater on has to be used (this is default).
for asymptotic treatment there are three options:
- asymptotic off
No asymptotic-treatment and no use
of the numerical Slater. The total exchange potential is
just replaced by -1/r in the asymptotic region.
This method is the fastest one but can be used only for the
density-matrix convergence or if Rydberg virtual orbitals are of no interest.
- 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.
This is the default.
- pot-file save
Slater and correction potentials for all grid points
are saved in the files
pot-file load, the Slater potential
is not calculated but read from
correction potential is instead recalculated).
For spin unrestricted calculations the corresponding files are
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:
func=lyp for LYP, or
func=vwn for VWN5 correlation.
Next: For expert users