Specifically, for S₁–S₀ / S₀–S₁ transitions, the reorganization energies and H–R factors obtained from ORCA-ESD are not even qualitatively close to those reported using Gaussian/MOMAP, despite carefully following the ORCA 6.1.1 manual and recommended workflows.

One point that caught my attention is that, according to the MOMAP manual, when ORCA is used as the electronic structure backend, a NACME (nonadiabatic coupling matrix element) calculation at the ground-state geometry is required. In contrast, the ORCA ESD module does not appear to require or use NACMEs in an explicit way for evaluating reorganization energies and H–R factors.

This raises a few questions that I would appreciate input on from the community:

Are the reorganization energies and H–R factors from ORCA-ESD conceptually equivalent to those obtained via Gaussian + MOMAP, or are there known methodological differences that make direct comparison problematic?

Is the absence of explicit NACME calculations in the ORCA-ESD workflow a likely reason for the discrepancy?

Has anyone benchmarked ORCA-ESD results against Gaussian/MOMAP for TADF or MR-TADF systems?

In your opinion, are ESD-derived H–R factors and reorganization energies sufficiently reliable for publication, and under what caveats or validation steps?

Any insights, references, or personal experiences would be greatly appreciated.