Command Scat
Comand format
Scat
or
Scat1
Energy
This command computes the K or T scattering matrix
for electronmolecule scattering.
The Scat1
form does the calculation at
one scattering energy (in eV).
If the environment variable SaveItStem
is defined, then
the command catenates the newly computed scattering matrix elements onto the
end of the file $SaveItStem.kmat
.
If $SaveItStem.kmat
is not defined then the matrix elements
will be put in fort.60
in the main work directory.
Data records used

VCorr,
the type of correlation potential. For this command the presence or absence
of
VCorr
in the data file is used to determine how to call the scattering porgram
scatstab
.

ScatContSym,
the IR of the continuum orbital.

GrnType,
the type of the scattering matrix.

LMaxK,
the maximum l used in the expansion of the
homogeneous scattering solution. This is thus the dimension of the scattering matrix.

IterMax,
maximum number of iterations allowed in the Pade approximant
corrections of the scattering matrix elements.

CnvgKMat,
parameter that controls the convergence of the iterative procedure.

LMaxEx,
maximum l used in the expansion of
1/r_12
in the exchange terms.

ScatEng,
scattering energy, in eV. This data record is not used if
Energy is defined in the command.

PrintFlag

NIntReg,
number of regions used in stabilization.

OrbDegn,
degeneracy of orbital groups.

EngForm,
potential energy formula.

EpsAsym,
optional, this data record controls where the asymptotic integration is truncated.

LocExchg,
contains the type of local exchange potential to use.

FegeEng,
this is the value of the energy parameter needed to compute the fege potential.
Only needed for the fege potential.

Orthog,
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.

TotalAsymp,
optional, the form of the asymptotic potential.
Commands used
Programs used
Examples of use

test01
K matrix form.

test04,
T matrix form.

test12,
compare K matrix and T matrix forms.

test19,
scattering from local potential only. Also compare different local exchange potentials.