Spin-Orbit Coupling and SCDFT

Let me just add that we do have a development version of the code for HSE+SOC, which we plan to include in the next release.

Thanks Giacomo, much appreciated,

Chris

Thanks Jacques! These are very informative.
The information for specific basis sets is helpful, I will try them.

Thank you so much
this helped a lot

No problem. Hope it helps.

Hi Antonio,
Unfortunately, I don't think there is any specific print statement in the .out file that indicates if the calculation was run using either SDFT or SCDFT formalism. Maybe in newer versions of the code, we will add more information about this!

I guess the only way to tell is by looking at the input file. A good practice could be to print the input file at the top of the output in your launch script, so that you always have a reference to your input for each output you generate.