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.
Programs:
- 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.
Beowulf Tools:
- 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.
Mathematica Tools:
- 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 EVBToolkit.zip file and place the resulting Chemistry folder into AddOns/ExtraPackages inside of Mathematica’s base directory. Reference
- Fractional Coordinate Converter – A Mathematica 6.0 and later notebook for generating Cartesian coordinates from crystal structure fractional coordinates.
- Q Test – A Mathematica 6.0 and later notebook for computing Q Test values for experimental data sets.
DG-EVG Examples:
- 2-Pyridone Tautomerization - 2-Pyridone → 2-Hydroxypyridine Reference
- 2-Pyridone Tautomerization + H2O - Proton shuttle Reference
- Claisen - Claisen reaction of allyl vinyl Reference
- HCN – HCN → CNH isomerization Reference