Dear all, I am trying to build a CP2K version of the r2SCAN-3c composite method. As I understand it, r2SCAN-3c = r2SCAN + D4 dispersion + gCP, combined with a modified mTZVPP basis and refitted parameters for gCP and D4. CP2K already supports r2SCAN via LibXC, and provides D4 and gCP as separate corrections.Has anyone implemented or tested an r2SCAN-3c-like setup in CP2K using these components? In particular, has anyone verified whether the original mTZVPP-based gCP and D4 parameters can be used as-is, or whether they require refitting for CP2K’s basis/pseudopotential framework?If there are ongoing efforts or reports of results for CP2K with r2SCAN + D4 + gCP (without refitting), I would be very interested in any pointers.Thanks in advanceJiwoong -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/5b1ec45e-b95c-4479-83b7-46d9f58ecc3bn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/5b1ec45e-b95c-4479-83b7-46d9f58ecc3bn%40googlegroups.com</a>.