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Sir, as I am a new user of the software, can you tell me if I will be able to calculate the RMSE in case I have calculated the ESP from point charges(CM5 charges) and the Quantum ESP for my molecule?
If it is possible, 1. How to calculate the Quantum ESP for my molecule?
2. If i have generated the .chg file for my molecule in case of CM5 charges, how can i calculate the ESP in a grid and compare or calculate the RMSE compared to the Quantum ESP?
What is the step wise procedure?