'ExpOrb' OrbUse [OrbComponent]
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.
ViewOrbis where the orbital is written.
ViewOrbFluxis where the flux and divergence are written.
ViewOrbGeomis where geometry and grid information are written.