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[edit] Introduction
FreeON is an experimental, open source (GPL) suite of programs for linear scaling quantum chemistry. It is highly modular, and has been written from scratch for N-scaling SCF theory in Fortran95 and C. Platform independent I/O is supported with HDF5. FreeON should compile with most modern Linux distributions and OS X. FreeON performs Hartree-Fock, pure Density Functional, and hybrid HF/DFT calculations (e.g. B3LYP) in a Cartesian-Gaussian LCAO basis. All algorithms are O(N) or O(N log N) for non-metallic systems. Periodic boundary conditions in 1, 2 and 3 dimensions have been implemented through the Lorentz field (Γ-point), and an internal coordinate geometry optimizer allows full (atom+cell) relaxation using analytic derivatives. Effective core potentials for energies and forces have been implemented. Advanced features include O(N) static and dynamic response, as well as time reversible Born Oppenheimer Molecular Dynamics (MD).
[edit] Contents
[edit] Download
We periodically release snapshots of the development tree in the Savannah FreeON Download Area
Here are a few recent ones:
[edit] Contact Us
While you could e-mail one of the authors directly, we prefer if you used our mailing lists or our bug tracker instead. You will probably get a response quicker this way because your message will go to all of us as opposed to just one of us. We currently operate 2 mailing lists:
- freeon-users, our public mailing list for users of FreeON.
- freeon-devel, our mailing list for developers of FreeON, and people who are interested in the development process of it.
Alternatively you can file a bug report or feature request with our bug tracker system:
When you connect to our bug tracker for the first time you might get an error related to the SSL certificate used by savannah.nongnu.org. Please follow the instructions from savannah to fix this error.
[edit] Wikipedia
We are also on wikipedia: FreeON
