deMon2k code version 5 released
27 04 18 - Filed in: computational chemistry
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.
The user guide provides installation instructions and requires a Fortran compiler, BASH and MPI.