Orphan date January 2011 Context date June 2010 File FreeON notext logo.jpg thumb right 120px FreeON is an experimental, open source GPL suite of programs for linear scaling quantum chemistry, formerly known as MondoSCF. It is highly modular, and has been written from scratch for N scaling SCF theory in Fortran Fortran95 and C programming language C . Platform independent IO is supported with HDF5 . FreeON should compile with most modern Linux distributions. FreeON performs Hartree Fock , pure Density Functional Theory Density Functional , and hybrid HF DFT calculations e.g. B3LYP in a Cartesian Gaussian LCAO basis. All algorithms are O N or O N lg N for non metallic systems ref JCP 104 4685 1996 http dx.doi.org 10.1063 1.471163 DOI 10.1063 1.471163 ref ref JCP 105 2726 1996 http dx.doi.org 10.1063 1.472135 DOI 10.1063 1.472135 ref ref JCP 106 5526 1997 http dx.doi.org 10.1063 1.473575 DOI 10.1063 1.473575 ref ref JCP 106 9708 1997 http dx.doi.org 10.1063 1.473833 DOI 10.1063 1.473833 ref ref JCP 111 6223 1999 http dx.doi.org 10.1063 1.479926 DOI 10.1063 1.479926 ref ref TCA 104 344 2000 http dx.doi.org 10.1007 s002140000127 DOI 10.1007 s002140000127 ref ref O N HF UMSI 96 168 ref ref O N DFT JCP 113 10037 2000 ref . Periodic boundary conditions in 1, 2 and 3 dimensions have been implemented through the Lorentz field math Gamma math 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, but Effective Core Potential ECP lattice forces do not work yet. Advanced features include O N static and dynamic response, as well as time reversible Born Oppenheimer Molecular Dynamics MD . Developers class wikitable Matt Challacombe Los Alamos National Laboratory Eric Schwegler Lawrence Livermore National Laboratory C. J. Tymczak Texas Southern University Anders N. Niklasson Los Alamos National Laboratory Anders Odell KTH Stockholm Nicolas Bock Los A ... more details
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