deMon (density of Montréal) is a software package for density functional theory (DFT) calculations. It uses the linear combination of Gaussian-type orbital (LCGTO) approach for the self-consistent solution of the Kohn-Sham (KS) DFT equations. The calculation of the four-center electron repulsion integrals is avoided by introducing an auxiliary function basis for the variational fitting of the Coulomb potential. Some of the features of the deMon package are:
- Variational fitting of the Coulomb potential
- Geometry optimization and transition state search
- Molecular dynamic simulations (MD)
- Time-dependent DFT (TD-DFT)
- Calculation of properties like polarizabilities, hyperpolarizabilities, NMR, IR and Raman spectra and intensities, thermodynamic data
- Parallelized code (MPI)
- Interfaces for visualization software (Molden, Molekel, Vu)
- Portability to various computer platforms and operating systems
Program is actually available in version demon 2.3 and demon-2.3-shmem, -shmem means parallel version using MPI above shared memory (for single machines with more processors).
Load module ("module ad demon-2.3" or "module ad demon-2.3-shmem") and run program.
On-line documentation is available.