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

Xun Wang wangxu... at gmail.com
Wed Apr 20 15:51:08 CEST 2016


Hi Samuel,

Thanks for the suggestion! Yes, I probably will need to do them separately. 

Xun

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.
>
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