Commands Defined

CalcInt
Compute overlap integrals, i.e. compute matrix elements
CatFiles
Combine list of files
Convert
Get orbital information from a Quantum Chemistry output.
DipoleOp
Compute the dipole operator onto an orbital.
DumpDataRecords
Print out the current data records.
DumpIdy
Dump photoionization matrix elements (dynamical coefficients) in their raw form.
DumpMesa
Dump geometry, basis set, and orbitals for as input into the Mesa quantum chemistry code
DumpOrb
Dump the LCAO expansion coeffcieints for a given orbital.
DumpRecords
Print out all of the input records.
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.
GenFormScat
Generate potential formulas for scattering
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.
GetDPot,GetDPotPos
Compute adiabatic potential for resonance search.
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
MFDCS
Compute the differential cross section for elastic scattering in the molecular frame
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.
OrientNCro
Compute photoionization cross sections for an oriented, i. e. fixed in space molecule from output of scatstab or from a file of dynamical coefficients. This version is for the full N photon RFPAD
PhIon, PhIonN
Calculate photionization dipole matrix elements.
PhIonPlaneWv, PhIonPlaneWvN
Calculate photionization dipole matrix elements assuming plane waves or Coulomb waves.
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.
SaveTMats
Save T-Matrix or K-matrix elements on the internal data structure to a file using the same format as the Sact command
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