Single Point Energies and Geometry Optimization

Introduction

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.

Lectures

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

Lab Exercises

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