Dear Fabian

I need to use gradient terms of onebody integral such as overlap and kinetic energy. Unfortunately, it seems I'm not able to use them despite their implementations in the 'force.f90' file.
By tracing back the problem it seems a simple relax calculation (using "move_nuclei" variable) is not possible in my case. I get an error that says: "LIBINT does not contain the gradients of the integrals that are needed when move_nuclei is different from no" although LIBINT does and the condition "LIBINT2_DRIVE_ONEBODY_ORDER > 0" correctly applied in files "libint_onebody_grad.cc" and "force.f90".

I'm using MOLGW 3.0 and "h2_relax.in" file from the test folder of the code for this purpose.
I also tried compiling the code with LIBCINT or a newer version of LIBINT but I still get the same error.

I will appreciate it if you can help me in this matter and guide me on how should I fix this problem.

Best,
Parisa