DeMon

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Description

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

Availability

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).

Use

Load module ("module ad demon-2.3" or "module ad demon-2.3-shmem") and run program.

Documentation

On-line documentation is available.

Supported platforms

Linux

Program administrator

meta@cesnet.cz

Homepage

URL: http://www.demon-software.com/public_html/index.html