Geometry Optimization Methods

Types of algorithm

Simple Energy Minimization
1st Derivative Methods
2nd Derivative Methods

Energy Minimizations

1st Derivative/Gradient Methods

Second Derivative/Hessian Methods


    1. Estimate Hessian (Inverse Hessian/Green’s Function)
    2. Calculate E, g
    3. Update Hessian
    4. Move to stationary point of model surface
    N+1 steps, but each one longer

Single Hessian Calculation


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7/25/02 Ernie Chamot / Chamot Labs / Chamot Labs Number /