Geometry Optimizations


If the bond length and angle of water are thought of as variables along the x and y axes and energy of that configuration is displayed along the z axis (height), then the three-dimensional surface which is created is called the "potential energy surface" for water. A portion of that surface is displayed below. A geometry optimization "walks" along this surface by making small changes in the geometry coordinates until it reaches (hopefully!) a basin.

Strategies


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