How to Print Exchange and Correlation Energy Separately in the Output

[Tanvir ur Rahman Chowdhury]

Hello,

I need to compute the exchange and correlation energy of some simple molecules separately. I was wondering how to print them separately in the output of NWChem as the dft module outputs the following energies.

Total DFT energy

One electron energy

Coulomb energy

Exchange-Corr. energy (together, I want to know each of their contribution)

Nuclear repulsion energy

Thanks in advance.

[Edoardo Aprà]

If use use the directive DECOMP in the dft section, you get the printout of the separate Exchange and Correlation energies at convergence, e.g.

dft

  xc b3lyp

 decomp

end

https://nwchemgit.github.io/Density-Functional-Theory-for-Molecules.html#xc-and-decomp-exchange-correlation-potentials