Error using SAPT0-D3 and SAPT0-D3MBJ

Hi there.

I’m using SAPT-0 and F/I-SAPT-0 to calculate the interaction energies between ligand-protein residue pairs. I am using the jun-cc-pvdz basis set with the d3 and d3mbj corrections to run the calculations, as well as scf_type df and freeze_core true. However, I am getting the print error message for both d3 and d3mbj calculations. I have already updated the Psi4 version to v. 1.8.0 and I am still getting this “Invalid Version” error, and I don’t know how to solve it anymore. Has anyone had a similar problem, and if so, how did you solve it?

I just updated Psi4 to 1.8.0 version, but this error still happening and I’m not sure about how to solve it.

This error happens when you have an out-of-date version of dftd3 somewhere in your path (such that dftd3 --version returns a help string rather than a version). You should be able to get this working with conda install -c psi4 dftd3. Note the usage of the psi4 channel rather than conda-forge (which psi4 has otherwise switched to).

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Thank you so much. That was exactly the problem.

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