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自旋污染
释义
自旋污染
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理学
计算与理论化学
释
spin contamination
自旋污染
采用非限制性自旋轨道(行列式)计算开壳层体系时,由于电子和电子分别进行处理,导致波函数混进了更高自旋态而不再是总自旋的本征函数的现象。
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