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 1.0e6).

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_{lm}s.

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 TMatrix or Kmatrix 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