ScatN Start Step Number
This command computes the K or T scattering matrix
for electron-molecule scattering for a
sequence of Number scattering energies
begining at Start and using increments
Step. Thus the final energy will be
Start and Step are
in units of eV. This is performed in parallel using the environment
$NPROCS to determine the number of
energies to do simultaneously. This is accomplished by making
a call to the
The environment variable
SaveItStem must be defined
to save the resulting matrix elements for later processing.
This command catenates the newly computed scattering matrix elements onto the
end of the file
Data records used
the type of correlation potential. For this command the presence or absence
VCorr in the data file is used to determine how to call the scattering porgram
the IR of the continuum orbital.
the type of the scattering matrix.
the maximum l used in the expansion of the
homogeneous scattering solution. This is thus the dimension of the scattering matrix.
maximum number of iterations allowed in the Pade approximant
corrections of the scattering matrix elements.
parameter that controls the convergence of the iterative procedure.
maximum l used in the expansion of
in the exchange terms.
number of regions used in stabilization.
degeneracy of orbital groups.
potential energy formula.
optional, this data record controls where the asymptotic integration is truncated.
contains the type of local exchange potential to use.
this is the value of the energy parameter needed to compute the fege potential.
Only needed for the fege potential.
optional, this data record controls which orbital groups the continuum function is constrained to be
orthogonal to. This overides the orthogonality constraints specified in EngForm.
optional, the form of the asymptotic potential.
compute the local exchange potential.
compute the scattering matrix at a single energy.
compute the scattering matrix at a list energies.
Examples of use
compute the DCS at several energies.