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Geometry Optimization Lab Activity
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Geometry optimization is a technique
used by all computational scientists. It is a method of taking rough geometric
approximations and making them as exact as possible. It is a series of
iterations performed on the molecule until the energy of the molecule has
reached a minimum.
To begin the process, you must determine an initial geometry, initial basis set and then the chemistry program
completes a series of computations. As you have learned in previous lessons,
there are three types of calculations that may be performed:
 molecular mechanics
 semiempirical
 ab initio
Each of these calculations work to optimize the geometry and depending on
which set you use, will determine how exact your optimization will be. These
computations not only give you a new geometry, but also a new energy for the
molecule. This process is repeated until the molecular energy reaches its
minimum. The following flow chart explains the sequence of events which
occur in order to optimize a basis set.
