how to get the correlation energy and exchange energy parts from DFT calculation?

Samuel Andermatt samuel.a... at student.ethz.ch
Wed Apr 20 09:04:13 CEST 2016


I am not sure this information is available. To me it seems the exchange 
energy is only available separately if hartree fock or mp2 is used.
Maybe you could minimize a wave function and then make a restart from this 
calculation, where you only use the exchange or only the correlation part 
of the functional and do not minimize again.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20160420/097e6c5b/attachment.html>


More information about the CP2K-user mailing list