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.
DumpBasis: Dump the raw form of the basis set
DumpDataRecords: Print out the current data records.
DumpIdy, DumpIdyAll: 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)
EngToler: Change tolerance used to identify identical energies (default value is 1.0e-6).
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 b_lms.
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.
LFTimeDelay: Compute the lab frame photoionization amplitudes and the resulting time delays averaged over Euler angles.
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
MFTimeDelay: Compute the molecular frame photoionization amplitudes and the resulting time delays using PhIon or from files of dynamical coefficients.
OrientCro: Compute photoionization cross sections for an oriented, i. e. fixed in space molecule from output of PhIon or from a file of dynamical coefficients.
OrientNCro: Compute photoionization cross sections for an oriented, i. e. fixed in space molecule from output of PhIon 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 b_lm 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.
RotOrientAsym: Compute photoionization cross section for oriented non linear molecules for rotation specific transitions. It uses output from dynamical coefficients.
SaveBlms: Save b_lm 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 Scat command
Scat, ScatN: do electron scattering calculation
ScatPos, ScatPosN: do positron scattering calculation
SchmidtOrth: Perform Schmidt orthogonalization on orbitals that have been already expanded in ExpOrb
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