Post Tagged with: "Pople"

Gaussian’s Banhammer

In my last post, I briefly covered the ‘share or not to share’ debate involving non-commercial software. In this post I’ll delve deeper into the issue by discussing how commercially available research software further complicates the situation. I’ll focus on perhaps one of the most controversial conflicts in the chemistry software: Gaussian Inc. vs Banned by Gaussian.

In the 1950s and 60s Prof. 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.  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. The program, Gaussian 70, was released as open source software through the Quantum Chemistry Program Exchange (QCPE) in 1970.

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. Prices (pdf) for the Gaussian software package range from $2,500 for a single computer to $35,000 for an institution-wide license.

Gaussian was initially used only by theoreticians. 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 is an important tool for many chemists, but it’s has also been a center of controversy. Since its commercial release a number of individuals and institutions have been Banned by Gaussian (BBG), which means they are prohibited by Gaussian Inc. from purchasing or using any version of Gaussian software.

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By May 9, 2012 7 comments science policy