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中国物理学会期刊

多解法MULTAN失败原因的探讨

CSTR: 32037.14.aps.33.121

A COMMENT ON THE REASONS FOR THE FAILURE OF MULTAN

CSTR: 32037.14.aps.33.121
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  • 本文从三相角结构不变量的概率分布出发,分析了多解法的根本缺点——小起始套是如何影响相角的推导和修正的,从而说明程序系统MULTAN和SHELX中多解法失败的原因及其克服这一缺点的途径。并简要说明随机多解法RANTAN的原理,优点及其应用,在四个结构实例中加以比较。

     

    MULTAN-multisolution tangent formula procedure is based on the probability distribution of three phase invariants. Based on this distribution, we analyzed how a small starting set, the main weakness of MULTAN, effects the process of phase development and refinement by the tangent formula. The reason of MULTAN failure and the approach to overcome the disadvantage of small starting set are discussed here. The principle and advantage of RANTAN-random MULTAN is elucidated briefly and compared with MULTAN in fourexamples.

     

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