Geometry optimization in AB initio calcu
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Hanspeter Huber
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Article
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1979
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Elsevier Science
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English
β 420 KB
Geometry optimizations being still very time-consumin s, methods are imrstigated to sa%e time .tt least in spcci.d cases. The Hellmzutn-Fejnmzm force is reconsidered as 3x1 approximation to the energy gradrent .md is found useful for the first few iterations of a Fometry optimization for molecules h