The Sonnenberg Research Group has developed a variety of software that is freely available for scientific research. Usage of this software, including any modified variant, must be properly referenced. This software is offered with no guarantees or warranties, express or implied, about the functionality of the works.


  • ARGOS2gbs – ARGOS2gbs is a utility for converting atomic basis sets in the COLUMBUS ARGOS file format to the Gaussian .gbs file format.
  • Electronic Structure Perl Toolkit (ESPT) – The electronic structure Perl toolkit is a suite of object-oriented Perl modules designed to facilitate quick and easy access to data located in Electronic Structure Suite (ESS) output files.
  • Empirical Valence Bond (EVB) Toolkit – The EVB Toolkit is a series of Mathematica modules implementing the core routines necessary for a Distributed Gaussian (DG) EVB surface fit. All modules are compatible with versions 5.2 and 6.0 of Mathematica. To install the toolkit, decompress the file and place the resulting Chemistry folder into AddOns/ExtraPackages inside of Mathematica’s base directory.
  • Environment Modules - These files were tested with version 4.0.0
  • F77unwrap – F77unwrap is a utility for converting wrapped FORTRAN 77 code to unwrapped, free-format FORTRAN 77 code.
  • Fractional Coordinate Converter – A Mathematica 6.0 and later notebook for generating Cartesian coordinates from crystal structure fractional coordinates.
  • FreeNodes – FreeNodes parses the output from pbsnodes and returns a list of the available computing resources on a Beowulf cluster running PBS. FreeNodes requires a working version of PBS.
  • GVIM – A set of VIM syntax files for Gaussian output. After unpacking, place the syntax folder and filetypes.vim in your $HOME/.vim folder.
  • inp2gjf – inp2gjf is a utility for converting PBS .inp files containing an embedded Gaussian job in Here Document syntax to Gaussian .gjf files.
  • KillG09 – KillG09 is a utility for killing all Gaussian 09 jobs
  • Q Test – A Mathematica 6.0 and later notebook for computing Q Test values for experimental data sets.
  • TI 83/86 physical constants program. This program loads chemically relevant physical constants into TI variables to reduce user typos and significant figure truncations during calculations. Use the TI Connect software to install or edit the CONSTANT program file.

DG-EVB Examples

Test Sets