Energy screening for the incremental scheme: application to intermolecular interactions.
Energy screening for the incremental scheme: application to intermolecular interactions.
复制标题
增量方案的能量筛选：在分子间相互作用中的应用。
DOI：
10.1021/jp072256y
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发表时间：
2007
期刊：
影响因子：
--
通讯作者：
M. Dolg
中科院分区：
文献类型：
--
作者：
J. Friedrich;M. Hanrath;M. Dolg
对于关联能量增量展开中的小贡献，提出了一种系统的筛选方法。在实际测试系统中，对于大到鸟嘌呤-胞嘧啶碱基对的分子间相互作用的计算，所提出的方案的性能得到了检验。结果表明，在不损失精度的情况下，增量展开的计算量可以大大减少。通常，对于二阶、三阶和四阶展开，这里研究的系统的误差分别为<；3.4、0.22和0.06%。对于几乎所有的情况，如果以适当的方式截断增量序列，相对于典型的CCSD结果，总关联能的误差可以保持在1kcal/mol以下。
A systematic screening procedure for small contributions in the incremental expansion of the correlation energy is presented. The performance of the proposed scheme is checked for the calculation of intermolecular interactions in realistic test systems as large as a guanine-cytosine base pair. It is found that the computational cost for the incremental expansion can be reduced considerably without significant loss of accuracy. Typically, the errors of the systems investigated here amount to <3.4, 0.22, and 0.06% for second-, third-, and fourth-order expansions, respectively. For almost all cases, the error in the total correlation energy can be kept below 1 kcal/mol with respect to the canonical CCSD result if the incremental series is truncated in a proper way.