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1. Some Practical Suggestions for Optimizing Geometries and Locating

Some Practical Suggestions for Optimizing Geometries and Locating Transition States H Bernhard Schlegel Department of Chemistry Wayne State University Detroit Michigan 48202 USA ABSTRACT The optimization of equilibrium geometries and transition states by molecular orbital methods is discussed from a practical point of view Most of the efficient geometry optimization methods rely on analytical energy gradients and quasi Newton algorithms For any optimization method there
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1. This paper has been mechanically scanned. Some errors may have

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20. VARMECA 30 - Leroy Somer

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