ViewOrb
ViewOrb
'ExpOrb'
OrbUse [OrbComponent]
or
ViewOrb
'ResWvFun'
[OrbComponent]
or
ViewOrb
'DPot'
or
ViewOrb
'DPotPos'
This command takes a computed molecular orbital or resonance wave function and writes it out in a form that can be plotted. The output can be either on a Cartesian grid using the data record ViewOrbGrid, in spherical polar coordinates using the data record ViewOrbGridSph, or as partial waves using ViewOrbPartialWave
'ExpOrb'
yields an orbital that has been expanded using
ExpOrb.
The orbital group written out is indicated by OrbUse, and specific component that is written
out is controlled by the optional parameter OrbComponent. The default value of
OrbComponent is 1.
'ResWvFun'
writes out an orbital that has been created using the
ResWvFun
comamnd. The component of the symmetry type written out is controlled by the optional parameter
OrbComponent which has a default value of 1.
'DPot'
writes out the local approximation to the scattering potential
including the local exchange in units of eV.
'DPotPos'
writes out the interaction poteintial for positron scattering
in units of eV.
The command FileName is used to select what is written out and where it is put.
ViewOrb
is where the orbital is written.
ViewOrbFlux
is where the flux and divergence are written.
ViewOrbGeom
is where geometry and grid information are written.