I’m back with another part of the series of blog posts that I started last year! This is part 9, here I will cover the calculation of partial charges. As with my previous posts, I will be using GAMESS as the QM software, and Avogadro & wxMacMolPlt as GUI for GAMESS.

What are partial charges?

In chemistry, there are ions and neutral molecules. Ions have a total positive or negative charge, while neutral molecules are often polar. The polarity is due to the differences in electronegativities of different elements. For ionic molecules the formal charge is often drawn on one atom — perhaps the…

Shoubhik R Maiti

Undergrad chemist in Sheffield. Interested in computational chemistry, programming and data science. Always an optimist.

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