Try downloading the following pdf: http://media.wiley.com/product_data/excerpt/9X/04716823/047168239X.pdf
It's very good review on DFT with localized orbitals (though it's also focused on HF because the authors are the developers of Crystal) and has indications on doing BSSE for what you want. Best regards, Marcos Vous avez écrit / You have written / Lei ha scritto / Você escreveu... John Appleton > Dear users, > > first I want to know how to compute the energies > of free atoms and molecules in SIESTA so as to > compute the cohesive and adsorption energies. > Secondly, I wish to know how to compute BSSE > in adsorption calculations. > > Thank you. > > J. Appleton > -- Dr. Marcos Verissimo Alves Post-Doctoral Fellow Unité de Physico-Chimie et de Physique des Matériaux (PCPM) Université Catholique de Louvain 1 Place Croix du Sud, B-1348 Louvain-la-Neuve Belgique ------ Gort, Klaatu barada nikto. Klaatu barada nikto. Klaatu barada nikto.
