Open Sourcing Gaussian


There’s been a lot of noise on the CCL (Computational Chemistry List) recently regarding the  gaussian program package. Gaussian is a general quantum chemistry package that allows you to perform many different types of calculations in pretty much a black-box fashion. A couple of people on the list were getting a bit upset about the number of gaussian techincal support questions arising, which should really be handled by Gaussian Inc themselves.

This discussion lead to “arguments” about whether Gaussian and computational chemistry programs in general should be open source, and that as US government funding goes into Gaussian then US taxpayers should be able to use the program for free (Mike Frisch later posted to the list effectively stating that there is very little US taxpayers money going into Gaussian (except via the purchase of licenses of course) and convinced at least me of their current funding situation). What some people failed to realise is that Gaussian is in fact open source (if you purchase the correct license) and they are making a fudamental mistake of confusing free and open source software!

Whilst having free access to the Gaussian source code with submit access to a version control system would be of benefit (at the very least in money terms) to many people working in this field, what benefits are there for Gaussian Inc in doing this? If the FOSS model is such a good idea for a computational chemistry package, why hasn’t there been a collaboration of theoretical chemists across the globe on such a project from scratch? Perhaps we’re too busy deriving and implementing new features (or applying them to new situations) to bother with writing code that needs to do everything (and needs to do it efficiently). Is there enough people out there able to code well enough (and to be interested in technical support, writing documentation, fixing bugs, etc.) for such a project to happen? Would anyone be able to get funding to create such a project?

I see a lot of people moaning about Gaussian, and asking for a GPL or BSD licensed code. What I don’t see is anyone bothering to invest their time and effort into creating such a package, “put your money where your mouth is”.


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