Knowledge Base

Article ID: 198 - Last Modified:

I tried to calculate ESP charges in QSite but the atomic charges did not change. What should I do?

You have to add "icfit=1" to the "QM Options" text box in the QM Settings tab or to the gen section in the input file. From Suite 2010 on, you can calculate ESP charges by selecting an option in the Properties tab

Keywords: ESP, QSite, charges, Maestro

Back to Search Results

Was this information helpful?

What can we do to improve this information?

To ask a question or get help, please submit a support ticket or email us at
Knowledge Base Search

Type the words or phrases on which you would like to search, or click here to view a list of all
Knowledge Base articles