《Table 2 Comparison of energy differences (a.u.) of the system for water chains of length n relative

《Table 2 Comparison of energy differences (a.u.) of the system for water chains of length n relative   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 energy difference between ELG-HF(LMO)and conventional QFMM included in Table 4 depends on the cluster size and the thresholds used for the Schwarz inequality and coefficient prescreening.For smaller clusters the energy difference per atom is low,and improves as the cluster size increases.However,the thresholds need to be lowered to improve the accuracy once the energy difference reaches 10-7a.u.