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2.7 Structure and Reactivity

When studying a molecule or a reaction common tasks are geometry optimization, transition state search and a frequency run. . A frequency run can be done to obtain a good initial Hessian for a geometry optimization, or to check whether a proper minimum or transition state has been found.

The basis for locating stationary points on the PES are the nuclear gradients. (The user may assume that the program does that automatically when needed.)

Nuclear energy gradients*
Geometry optimization
GeoOpt key
Numerical frequencies (Hessian)
Transition state search
Partial Hessian and (pre)optimizations
Constrained optimization
Selected atoms
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