I am new to CP2K and willing to use B3LYP-D2 functional. Can anyone tell me how to add dispersion co-efficient (such as B3LYP-D2) to any functional??????? Thanks in Advance Mukesh -------------- next part -------------- An HTML attachment was scrubbed... URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150717/f0d4ac41/attachment.htm>