An improved method for the evaluation of
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Peter Scharfenberg
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Article
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1982
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John Wiley and Sons
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English
โ 475 KB
๐ 1 views
## Abstract A simple but efficient coupled iteration procedure is proposed for searching saddle points and extrema along the line of constrained minimum energy paths by (analytical) calculation of the derivatives, i.e., the reduced forces and reduced force constants. The advantage of the method is