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Tutorial of using sobEDA.sh to perform sobEDA and sobEDAw analyses

Last update: 2026-Oct-27
Author: Tian Lu (sobereva@sina.com)
Affiliation: Beijing Kein Research Center for Natural Sciences, Beijing, P. R. China (http://www.keinsci.com)

NOTES

SobEDA script file and example files can be downloaded at http://sobereva.com/soft/sobEDA_tutorial.zip

This tutorial only introduces how to perform sobEDA and sobEDAw for Gaussian users. These methods can also be realized for PySCF users via a special script https://github.com/tire98/sobeda-meets-pyscf, and for BDF users via the built-in function of BDF.

Table of Contents

  • 1. Prerequisite: Necessary softwares and hardware requirements.
  • 2. Use of sobEDA.sh: How to configure and run sobEDA.sh, preparation of input files (system.xyz, fragment.txt, template.gjf), and understanding output files.
  • 4. Examples: Practical tutorials covering dimer systems (H2O···NH3), strong chemical bonds (OC-BH3), charged systems (Cu+-H2O), open-shell systems (CH3-NH2), multiple fragments (water tetramer), distance scans, and complete energy decomposition terms.
  • 5. Fitting a, c, r parameters of sobEDAw: Guide for fitting sobEDAw parameters for custom quantum chemistry levels.
  • 6. Solving SCF non-convergence problems: Comprehensive practical techniques and strategies to solve SCF convergence issues in Gaussian calculations.