how to get the correlation energy and exchange energy parts from DFT calculation?
wangxu... at gmail.com
Wed Apr 20 15:51:08 CEST 2016
Thanks for the suggestion! Yes, I probably will need to do them separately.
On Wednesday, April 20, 2016 at 3:04:13 AM UTC-4, Samuel Andermatt wrote:
> 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...
More information about the CP2K-user