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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Perturbation Improved Natural Linear-Scaled Coupled-Cluster Method and Its Application to Conformational Analysis
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Perturbation Improved Natural Linear-Scaled Coupled-Cluster Method and Its Application to Conformational Analysis

机译：扰动改进了自然线性缩放耦合簇法及其兼容性分析的应用

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摘要

The fragment-based coupled-cluster (CC) theory utilizing the transferable functional groups through natural localized molecular orbital (NLMO), that is, the natural linear-scaled coupled-cluster (NLSCC) has been further developed to take the extra-fragment interactions into account. The correction to the interaction energies sacrificed during the fragmentation process for the previous NLSCC method is computed by a computationally efficient perturbation theory that maintains the original scaling. The new linear-scaled coupled-cluster for the singles and doubles (CCSD) method is applied to the analysis of relative energies of delicate conformational problems of polypeptides. By adding a perturbation correction, results accurate to less than a kcal/mol are obtained for the alanine tetramer.
机译：通过天然局部分子轨道（NLMO）利用可转移官能团的片段基耦合簇（CC）理论，即，进一步开发了自然线性缩放耦合簇（NLSCC）以采取额外的碎片相互作用 考虑到。 对先前NLSCC方法的碎片过程中牺牲的交互能量的校正通过计算有效的扰动理论来维持原始缩放。 单打和双打（CCSD）方法的新线性缩放耦合簇应用于多肽精细构象问题的相对能量分析。 通过添加扰动校正，得到丙氨酸四聚体的含量小于kcal / mol的结果。

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