Summary
Source: http://www.demon-software.com/
Path: /software/deMon2k
Documentation: http://www.demon-software.com/public_html/support/htmlug/index.html
License: Please have a look at http://www.demon-software.com/public_html/download.html
Installation: this is just the binary version of deMon2k. See http://www.demon-software.com/public_html/download.html for restrictions.
Citation: Any publication reporting the results of calculations performed with deMon2k must include the following citation: A.M. Koster, G. Geudtner, A. Alvarez-Ibarra, P. Calaminici, M.E. Casida, J. Carmona-Espindola, V.D. Dominguez, R. Flores-Moreno, G.U. Gamboa,A. Goursot, T. Heine, A. Ipatov, A. de la Lande, F. Janetzko, J.M. del Campo, D. Mejia-Rodriguez, J. U. Reveles, J. Vasquez-Perez, A. Vela, B.Zuniga-Gutierrez, and D.R. Salahub, deMon2k, Version 5, The deMon developers, Cinvestav, Mexico City (2018). All specific program functionality, exchange-correlation functionals, basis sets and auxiliary function sets must also be cited appropriately.
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
Using demon2k
To initialize the environment use the module command:
[max]% xwhich demon2k Provides by module(s) ... module load maxwell demon2k; which demon2k: /software/deMon2k/demon2k URL: http://www.demon-software.com Manual: http://www.demon-software.com/public_html/support/htmlug/index.html License: restricted [max]% module load maxwell demon2k To launch the program: demon2k Note: you need to agree to license terms once Database Files are located in /software/deMon2k/Databasefiles