《Table 1 Effect of threshold on relative energy difference (a.u.) .Absolute average of polyacetylene

《Table 1 Effect of threshold on relative energy difference (a.u.) .Absolute average of polyacetylene   提示:宽带有限、当前游客访问压缩模式
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《趋于线性标度的增长法:基于局域定域分子轨道的双电子积分(英文)》


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The absolute average difference in energy relative to a threshold of 10-12for both the Schwarz inequality and prescreening is shown in Table 1.Two trends from Table 1 can be found:one,the higher threshold of the two thresholds leads to the deviation from the reference energy,and two,the order of magnitude of this deviation is two orders of magnitude higher than the energy threshold.Finally,the deviation is systematic:it did not depend on the unit size and remained roughly the same for each elongation step.