Open Source QC packages


As a follow up to my post regarding calls for the Gaussian code to be released (for free) into the community I had a look around for any other OSS QC packages – I’ve found two:

  • MPQC (Massively Parrallel Quantum Chemistry) – it has energies and gradients for HF, DFT and MP2. It claims to have a good geometry optimiser but I haven’t personally tested it.
  • PyQuante – python (with some C for speed) quantum chemistry package. The author aknowledges that the package is slow compared with Gaussian, Gamess etc but claims the advantage that all the routines are easily understood from looking at the source code. Although the program can be used as a single package the main goal is to provide routines that can be incorporated into other codes. Features include HF, LDA DFT and CIS

PyQuante looks promising to me, especially the ability to grab what you need from the codebase and use it in your own applications. Although the author doesn’t ask for any help, a couple of extra people working on this could really take it places.

2 Responses to “Open Source QC packages”

  1. geoffh Says:

    I don’t think Gaussian will ever really go open source. A company that bans various academic departments because a group there works on a competing program is unlikely to change their mind anytime soon. Their license is very strange — you can’t talk about performance of Gaussian on different hardware or compare it to other programs.

    BTW, while I like both MPQC and PyQuante, they’re not the only open source first principles codes, particularly if you’re open to DFT-only programs.

    Both MPQC and PyQuante are nice examples, but I’d really like to see some of the open source programs add semiempirical theory (v. important for large systems) and start to work together (e.g., common formats for wavefunctions, “cube” files, etc.)

    Certainly the cheminformatics open source projects already are. See for example. I’ve also gotten good feedback through Open Babel and the Computational CML projects — but it may take a little while.

  2. qchem Says:

    Hybrid DFT usually reduces me to shaking my head (and muttering something about a lack of rigour), but I should really accept that it’s currently the way forward and try out some of the OSS packages – I’ll try and track some down.

    Thanks for pointing that out.

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