338 Database entries


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OS: Linux, ...

License: free for academic users, Registration

Methods: DFT, TD-DFT

Methods: MD

deMon (density of Montreal) 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.

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