Computational Chemistry 3.2 - Energy Minimization

Short lecture on energy minimization of molecules.

A set of atomic coordinates where the potential energy gradient is equal to zero is called a stationary point. All minimum energy structures are stationary points and local minima. The lowest energy local minimum is the global minimum, i.e. the lowest energy configuration.

Notes Slide: http://i.imgur.com/Q06ZW88.png

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