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Selective Solvation Corrections

Open ssun30 opened this issue 4 months ago • 1 comments
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Introduces the ability to selectively disable implicit solvation corrections for individual species in the solution phase when the solvent attribute is set in the RMG input file.

Currently, RMG applies implicit solvation corrections to all species in the solvent phase. However, in some cases, species thermochemistry is obtained from DFT calculations that already include explicit solvation effects. Applying an additional implicit correction to these species would result in double counting, reducing the accuracy of the model. This change would allow users to opt out of solvation corrections on a per-species basis, ensuring more accurate and flexible thermochemistry handling.

Companion PR to https://github.com/ReactionMechanismGenerator/RMG-Py/pull/2818

ssun30 avatar Jul 01 '25 19:07 ssun30