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 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.

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 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.

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 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