I want to use the 3D-RISM-SCF and ESM-RISM implementation in Quantum Espresso to compute solvated adsorption energies and absolute solvation energies.
Before starting I read the main paper by S. Nishihara and M. Otani and read (not completely) the code, at least to understand what was printed in the output file.
In the code you can find the most important variable "esol" that is being printed as "solvation energy" in the energy detail. This variable is the sum of an array usol which are the chemical potentials of solvation for each site within the RISM formalism.
It is explicitly stated in the code "only esol has physical meaning not usol".
Everything is perfect, I do my calculations and get my solvation energies. Until recently I have a discussion with one of the authors who tells me that "esol" has no physical meaning because it contains a divergent term that is cancelled by another DFT term.
I read the theory again and I find the supplementary material where it is written that solvation energy (the esol term) diverge only when the unit cell is charged.
I have a questions:
Can someone with RISM experience confirm what I just wrote?