MondoSCF is an experimental suite of programs for linear scaling quantum chemistry authored by Matt Challacombe,  Eric Schwegler, C.J. Tymczak, Chee Kwan Gan, Karoly Nemeth, Valery Weber, Anders Niklasson and Graeme Henkleman. MondoSCF is highly modular, and has been written from scratch entirely in object oriented Fortran95, with a few low level C routines. Platform independent IO is supported with HDF5, and a portable approach to massive parallelism is underway using MPI.  Platforms on which MondoSCF is known to run (at one time or another) include IRIX/MIPSF90, LINUX/PGF90, LINUX/NAGF95,  LINUX/COMPAQ, TRUE64/COMPAQ and AIX/XLF90.

Currently, MondoSCF performs Hartree-Fock, pure Density Functional, and hybrid HF/DFT calculations (eg B3LYP) in a Cartesian-Gaussian LCAO basis.  All algorithms are O(N)  or  O(N lg N) for non-metallic systems.   Fock builds, forces,  NEB, solution of the SCF and CPSCF equations are parallel.  Periodic boundary conditions (Gamma point only) have been implemented for HF and DFT.  Gradients for HF are still missing.  Effective core potentials for energies and forces have been implemented. An advanced internal coordination optimizer is now functioning for gas phase calculations.   Documentation is not available .

Contact  MChalla@LANL.Gov to obtain.