Command ScatPos
Comand format
ScatPos
This command computes the K or T scattering matrix for positronmolecule scattering.
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
Data records used

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.

CnvgKMat,
parameter that controls the asymptotic integration.

ScatEng,
scattering energy, in eV.

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.

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.
Programs used