Energy decomposition in CP2K

eft rsd rashe... at gmail.com
Sat Mar 11 17:56:18 CET 2017


I am looking for a way to calculate the individual contributions from the 
different interactions (overlap, charge transfer.. etc) to the total energy 
of a relaxed system. Is this option available in the CP2K pachage?

eftrsd.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170311/65b49bfa/attachment.html>


More information about the CP2K-user mailing list