CP2K can be downloaded from : http://www.cp2k.org/download It is free for all users under GPL license, see Obtaining CP2K section in the download page. In UEABS(2IP) the 2.3 branch was used that can be downloaded from : http://sourceforge.net/projects/cp2k/files/cp2k-2.3.tar.bz2 Data files are compatible with at least 2.4 branch. Tier-0 data set requires the libint-1.1.4 library. If libint version 1 is not available on your machine, libint can be downloaded from : http://sourceforge.net/projects/libint/files/v1-releases/libint-1.1.4.tar.gz