Energy component in DFT functionals

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Hello.

I'm trying to calculate the exchange energy and the correlation energy of a DFT functional, for example, B3LYP.

To be specific, we know that the B3LYP functional consists of several functionals as below:

exchange = HFexch 0.20 + slater 0.80 + becke88 0.72
correlation = lyp 0.81 + vwn_1_rpa 0.19

So I want to segment each contribution to the total energy of B3LYP reference wavefunction.

I've tried an initial B3LYP calculation and the following, let say, LYP calculation using B3LYP movecs and VECTORS directive under the constraint of ITERATION = 0.

However, the convergence problem has not solved yet even though I set the convergence criteria unreasonably large.

Do you have any idea to calculate it in an efficient way?

Thanks in advance.

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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://www.nwchem-sw.org/index.php/Release62:Density_Functional_Theory_for_Molecules#XC_an...

http://www.nwchem-sw.org/index.php/DFT#Sample_input_file

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Thanks!


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