Commands Defined

CatFiles
Combine list of files
DumpRecords
Print out all of the input records.
DumpDataRecords
Print out the current data records.
DumpIdy
Dump photoionization matrix elements (dynamical coefficients) in their raw form.
DumpOrb
Dump the LCAO expansion coeffcieints for a given orbital.
Convert
Get orbital information from a Quantum Chemistry output.
DipoleOp
Compute the dipole operator onto an orbital.
GetDPot,GetDPotPos
Compute adiabatic potential for resonance search.
EDCS
Compute the differential cross section for elastic scattering (no dipole correction)
Exit
Exit ePolyScat.
ExpOrb
Generate grids and expand orbitals.
FileName
Specify files on the master node for various output data.
FindQ
Determine normal coordinates for the specified geometry.
GenFormPhIon
Generate potential formulas for photoioniztion.
GeomNormMode, GeomNormModeN
Generate geometries for different values of the normal modes.
GetBlms
Compute or find the correct blms.
GetCro
Compute photoionization cross sections from output of scatstab or from a file of dynamical coefficients.
GetPot
Calculate electron density, static potential, and V(CP) potential.
MatrixElementsCollect MatrixElementsCombine
Reads in scattering matrix elements from external files and puts into an internal data structure
OrientCro
Compute photoionization cross sections for an oriented, i. e. fixed in space molecule from output of scatstab or from a file of dynamical coefficients.
PhIon, PhIonN
Calculate photionization dipole matrix elements.
PrintFlag
Control the amount of output.
ReadBlms
Read blm and geometry data from a file.
ResSearch
Search the complex plane to find poles of the S matrix, which correspond to scattering resonances.
ResWvFun
Compute wave function at resonance energies found using the ResSearch command
RmDataRecord
remove one data record from the data file.
SaveBlms
Save blm and geometry data to a file.
Scat, ScatN
do electron scattering calculation
ScatPos, ScatPosN
do positron scattering calculation
SymNormMode
Compute symmetry adapted normal modes.
TotalCrossSection
Compute the total and partial cross secions.
VibAve
Average matrix elements over a vibration
VibAveN
Average matrix elements over vibrations of more than one dimension
VibAveNI
Average matrix elements over vibrations of more than one dimension fitting each matrix element seperately
ViewOrb
Write out orbital or resonance wave function