Overview

ePSproc

Post-processing suite for ePolyScat calculations.

ePSproc scripts are designed for photoionization studies, and specifically:

• Read raw photoionization matrix elements from ePS output files with "dumpIdy" segments
• Calculate MF-PADs from the matrix elements
• Plot MF-PADs
• Plot X-sects

The scripts are currently written for Matlab. The distribution currently contains:

• a set of functions for processing (ePSproc*.m files)
• a script showing demo calculations, ePSproc_NO2_MFPADs_demo.m, and the benchmark results from these calculations, ePSproc_NO2_testing_summary_250915.pdf
• some additional notes on ePS photoionization matrix elements, ePSproc_scattering_theory_ePS_notes_011015.pdf.

ePolyScat

For details about ePolyScat (ePS), a tool for computation of electron-molecule scattering, see:

• ePS website & manual, maintained by R.R. Lucchese, http://www.chem.tamu.edu/rgroup/lucchese/ePolyScat.E3.manual/manual.html
• F. A. Gianturco, R. R. Lucchese, and N. Sanna, J. Chem. Phys. 100, 6464 (1994), http://dx.doi.org/10.1063/1.467237
• A. P. P. Natalense and R. R. Lucchese, J. Chem. Phys. 111, 5344 (1999), http://dx.doi.org/10.1063/1.479794

Future aims

• Add capabilities, including more general processing, and for other phenomena (e.g. recombination matrix elements for high-harmonic generation, aligned-frame calculations)
• Tidy and streamline code (yep)
• Extend & update notes and benchmark calculations
• Port to non-commercial run-time engines, e.g. python