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Key Points for Geometry Optimizations:


Geometry Optimization Lab Activity

Geometry Optimization Main Page


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    • Scientists use three measurements to define a molecule's geometry:
      1. Bond Angles (measured in degrees)
      2. Bond Lengths (measured in angstroms)
      3. Dihedral Angles (measured in degrees)
    • The optimal geometry of a molecule is the geometry that corresponds to the lowest single point energy calculation of the molecule.
    • Potential Energy Surfaces (PES) are mathematical representations of various geometries and their corresponding single point energies.
    • PES can be used to find quick estimates of the optimal molecular geometry by locating the minimum point on the graph.
    • Computer programs that calculate optimal molecular geometries use three types of calculations:
      1. Molecular Mechanics
      2. Semi-Empirical
      3. ab initio
    • In order to run a geometry optimization on the computer, you must enter an initial set of cartesian coordinates and a basis set.
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