The underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known, and the difficulty is only that the application of these laws leads to equations much too complicated to be soluble. ~ P. A. M. Dirac, Proc. Roy. Soc (London) 123:714 (1929)

QMcBeaver is about 72000 lines of an open source, ANSI compliant, object-oriented (C++) program to perform Quantum Monte Car lo calculations on atoms and molecules. From the start, our goals have been for our code to be licensed using GPL, legible, modular, and modifiable.

We have some old movies to illustrate QMC in presentations, courtesy of Mark Rudner. First, simulations showing QMC on water and ammonia. We also show comparisons for using and not using a Jastrow for Helium (with , without), and for H2 (with , without). Finally, QMC in all its randomness.

Here are a few of the specific capabilities and features of our code: Known publications based on our code: Installation:

Go to the QMcBeaver site at for more information on QMcBeaver and to download the source code. We don't update the tar files regularly, so we recommend obtaining our code through CVS. To do this, Sourceforge recommends the following 2 commands on a command-line:

cvs login
cvs -z3 co -P QMcBeaver

Our QMcBeaver/ script should quickly get you up and running on most machines. We have more extensive instructions written up. A list of our recent updates to the code is available here although you might want to email me ( minus correlation term) to ask which parts of the code are likely to be unstable and to report bugs. We also appreciate hearing how our code is being used, and notification of papers we can add to our publications list.


Our manual (updated 2006) and our doxygen generated API (updated Jul 5, 2008) are online. If you want to know how a particular input flag is used, you could look here in our API. We're graduating soon, and nobody has yet stepped up to take over the project, so development will slow significantly. However, you can use email address above to contact me, and I'll try to be of some assistance.

Some things our code does not do right now:

GPL License Issues:

Please note that if you release a modified version of our code to the public, you are required to distinguish your version from ours, and you are required to provide your source code. Logo
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Site updated Jul 9, 2008