Hi,

Currently, the ORCA parser does not take into account dispersion corrections provided through post-SCF corrections, like the Grimme D3 correction.

I have attached an example below.

wB97XD3_def2-SVP_toluene_S0_TDA6S_2-20.txt

In this example, the pre-D3 SCF energy on the Total Energy : line is -306.98073026 Eh, which is what cclib finds. However, the DFT+D3 energy is on the FINAL SINGLE POINT ENERGY line and is -306.983847616167 Eh.

I appreciate that this is possibly 'intended' behaviour, since strictly speaking, the D3 correction is post-SCF. However, this is inconsistent with, for example, Gaussian, since Gaussian includes the dispersion component in print outs of the SCF energy.