@techreport{coulaud:hal-00787088, TITLE = {{Extensions of the Siesta DFT Code for Simulation of Molecules}}, AUTHOR = {Coulaud, Olivier and Bordat, Patrice and Fayon, Pierre and Le Bris, Vincent and Baraille, Isabelle and Brown, Ross}, URL = {https://inria.hal.science/hal-00787088}, TYPE = {Research Report}, NUMBER = {RR-8221}, PAGES = {25}, INSTITUTION = {{INRIA}}, YEAR = {2013}, MONTH = Feb, KEYWORDS = {dft /tddft computation ; molecular systems ; siesta ; adaptative algorithm}, PDF = {https://inria.hal.science/hal-00787088/file/RR-8221.pdf}, HAL_ID = {hal-00787088}, HAL_VERSION = {v1}, }