Single Point Energies and Geometry Optimization


This session considers single point calculations and geometry optimizations. The purposes of a single point calculation are briefly presented. The features of potential energy surfaces, several geometry optimization methods, and global minimization methods are discussed. The laboratory considers the potential energy surfaces for various isomers and the determination of the global minimum.


To view the lecture, please download the Adobe PDF of Single Point Energies and Geometry Optimizations - Lecture

Lab Exercises

To view the lab, please download the Adobe PDF of:
CAChe Version - Lab
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Chem 3D Version - Lab
HyperChem Version - Lab
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