In 2004, a website was established – – to bring attention to Gaussian’s policy of banning competitive researchers. from purchasing or using any version of Gaussian software.
Since its commercial release a number of individuals and institutions have been Banned by Gaussian (BBG), which means they are prohibited by Gaussian Inc. Gaussian is an important tool for many chemists, but it’s has also been a center of controversy. However, as I mentioned in my last post, the continuously increasing power of personal computers as well as the addition of a user-friendly interfaces have made the software so accessible that even a computationally inept synthetic chemist (like myself) can perform high level ab initio calculations with a half dozen mouse clicks. Gaussian was initially used only by theoreticians.
Prices ( pdf) for the Gaussian software package range from $2,500 for a single computer to $35,000 for an institution-wide license.
In 1987, Carnegie Mellon University was issued a software license for the program and, ever since, it’s been developed and sold by Gaussian, Inc. The program, Gaussian 70, was released as open source software through the Quantum Chemistry Program Exchange (QCPE) in 1970. The group incorporated Gaussian orbitals – rather than Slater-type orbitals, which were more computationally intensive – into a computational chemistry program for molecular electronic structure calculations. John Pople ( 1998 Nobel Prize winner) and his research group at Carnegie-Mellon University were focused on the development of ab initio quantum calculation methods. I’ll focus on perhaps one of the most controversial conflicts in the chemistry software: Gaussian Inc. In this post I’ll delve deeper into the issue by discussing how commercially available research software further complicates the situation. In my last post, I briefly covered the ‘share or not to share’ debate involving non-commercial software.