Hello TURBOMOLE users,
I am running EDA calculations with a hybrid functional and I am a bit confused about how the exchange and correlation terms are supposed to appear in the output.
From the EDA results, I see a separate exchange-repulsion term, but the correlation interaction term is reported as exactly
`0.0000000000`
I am aware that for hybrid functionals one may need to include
`$scfdenapproxl 0`
and I have already done that, as instructed in the manual.
My question is the following:
When using a hybrid functional in TURBOMOLE EDA, should I expect to obtain a separate nonzero correlation interaction term in the decomposition, in addition to the exchange-related contribution, or is it normal that the correlation term remains zero in the printed EDA output?
More specifically, I am trying to understand whether:
1. the correlation contribution is actually not evaluated separately in this setup,
2. it is absorbed implicitly elsewhere in the decomposition (ie exchange),
3. or whether a zero correlation term indicates that something is still missing or incorrectly set in my input.
What is confusing to me is that hybrid functionals do contain both exchange and correlation, so I would have expected both contributions to appear explicitly in some form.
For reference, I am already using:
`$scfdenapproxl 0`
as recommended in the manual for hybrid-function EDA.
If needed, I can also provide a minimal example input and the relevant part of the EDA output.
I would appreciate any clarification on what TURBOMOLE is actually decomposing and printing in this case.
Thank you.
