Hi,
I study non-covalent interactions, so I would like to calculate the analysis of SAPT0 for the interaction between the complex and iodoperfluorobenzene.
Due to the fact that I have heavy atoms Pd (II), Pt (II), I would like to use the relativistic ZORA approximation, but I can not find the information. Can i use ZORA in psi4?
And the second question, is it correct to use the jun-cc-pvdz basis for light atoms (H, C, S, N, O) when calculating the energy of SAPT0? and for heavy (Pd (II), Pt (II), I) def2-tzvp?
Is there literature about SAPT with scalar relativistic effects? I do not know if PSI4 handles this correctly.
You will need an all-electron basis set! def2-TZVP uses ECPs.
Neese made re-contracted versions of the def2 basis sets that might be worth a look.
You will also need to find density fitting basis sets.
Check out 10.1002/wcms.1452 for notes on relativistic SAPT.
The scalar rel. hamiltonians should work in principle from the technical and theoretical point of view, but little practical experience on my side.
Perhaps try a test calculation and compare results from X2C and non-X2C. You can also post here for confirmation.
Thanks so much for the valuable comments.
You indicated that you can use def2-TZVP from Orca in your calculations. Unfortunately, I do not know how to do this. Could you specify in more detail? I cannot use def2-TZVP with DKH in psi4.