Energy component in DFT functionals


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Forum Vet
2:52:29 PM PST - Fri, Feb 14th 2014
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



http://nwchemgit.github.io/index.php/Release62:Density_Functional_Theory_for_Molecules#XC_an...

http://nwchemgit.github.io/index.php/DFT#Sample_input_file