How to print exchange energy in tce ccsdt output

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Tanvir ur Rahman Chowdhury

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Sep 28, 2021, 6:09:59 PM9/28/21
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Hello,
The following directive prints correlation and total energy in the output. I was wondering how to output the exchange energy (if I understand it correctly).

tce
ccsd(t)
end

task tce energy

Also, how can I output density in a cube file using the dplot directive when used together with tce?

Thanks.

Edoardo Aprà

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Sep 30, 2021, 10:26:25 PM9/30/21
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 It is likely you figured out the exchange energy question yourself, therefore I am answering only the second question.
Since CCSD(T) is a perturbative method, it does not generate an updated density (it uses the CCSD density), but only an energy value.
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