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Always at the end of the output of a scan type calculation in orca there are two tables one with the name "The Surface Calculated using the 'Actual Energy'" and the other "The Surface Calculated using the SCF energy". Does anyone know the difference between them? It usually has the same relative energy.

output exemple:

**** RELAXED SURFACE SCAN DONE ***

                    SUMMARY OF THE CALCULATED SURFACE

----------------------------
RELAXED SURFACE SCAN RESULTS
----------------------------

Column   1: NONAME

The Calculated Surface using the 'Actual Energy'
   1.50000000 -3201.57173598
   1.55102041 -3201.57066102
   1.60204082 -3201.56781233
   1.65306122 -3201.56367690
   1.70408163 -3201.55862728
   1.75510204 -3201.55294821
   1.80612245 -3201.54686651
   1.85714286 -3201.54056344
   1.90816327 -3201.53418950

The Calculated Surface using the SCF energy
   1.50000000 -3201.54720589
   1.55102041 -3201.54612301
   1.60204082 -3201.54326595
   1.65306122 -3201.53912278
   1.70408163 -3201.53406164
   1.75510204 -3201.52836994
   1.80612245 -3201.52227300
   1.85714286 -3201.51595184
   1.90816327 -3201.50954958
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  • $\begingroup$ +1, but can you show us an example of an output file that says this? It seems that ORCA's documentation is no longer possible to view without signing up with an email address and password on their system. Do you think "real energy" is the HF energy + correlation energy or real part of the energy as opposed to the imaginary part? $\endgroup$
    – Nike Dattani
    Feb 27 at 3:37
  • 2
    $\begingroup$ So it was "actual energy", not "real energy". This is one of the many reasons why it's important to include all details, always. See for example what one of my recent questions looks like: mattermodeling.stackexchange.com/q/10453/5. What you've provided is still not the full output file since it doesn't even have the input file. If we can see more of the output file, we can tell you what "actual energy" refers to. $\endgroup$
    – Nike Dattani
    Feb 27 at 4:30

1 Answer 1

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The 'Actual Energy' is the final single point energy, and in contrast to the SCF energy it contains things like the dispersion correction.

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