Hendrik Verplancke

Dear Struan, Thank you for your reply. I have attached the inputfile for you. When I used the me:energyAboveTheTopHill parameter, I have not obtained any output concerning this energy check. I would expect that MESMER writes something in the output file, when adjusting the highest energy value, or at least that no changes were necessary. Best regards, Hendrik

Dear MESMER-developers, I am using MESMER (v5.2, I will update to 6.0 soon) to calculate rate coefficients for a Spincrossover reaction. After testing different parametrizations, I recognized that the calculated rate strongly depends on the me:energyAboveTheTopHill parameter. I tried to look up the best way to choose this parameter properly and found the entry for me:automaticallySetMaxEne in the manual. However I was not able to use this option successfully. Inserting the line <me:automaticallysetmaxene>1e-15</me:automaticallysetmaxene>...