Choice of Theoretical Method


This session considers the choice of the theoretical method to be used in energy optimization and the prediction of molecular properties. A comparison of the accuracies of various methods is presented. The laboratory considers the calculation of the proton affinity of pyridine using different methods.


To view the lecture, please download the Adobe PDF of Choice of Theoretical Method - Lecture

Lab Exercises

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Back to Basis Sets. | Proceed to Single Point Energies and Geometry Optimizations.