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Advanced Review Geometry optimization H. Bernhard Schlegel∗ Geometry optimization is an important part of most quantum chemical calculations. This article surveys methods for optimizing equilibrium geometries, locatin
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Document Date: 2011-08-23 22:02:14
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Advanced Review Geometry optimization H. Bernhard Schlegel∗ Geometry optimization is an important part of most quantum chemical calculations. This article surveys methods for optimizing equilibrium geometries, locatin