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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Local Orbitals for the Truncation of Inactive Space: Application to Magnetic Systems
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Local Orbitals for the Truncation of Inactive Space: Application to Magnetic Systems

机译：非活动空间截断的局部轨道：在磁系统中的应用

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摘要

A general strategy to reduce the size of the inactive space in extended Configuration Interaction calculations is presented. The approach is based on the use of local orbitals, obtained from a recently reported iterative method. Both occupied and virtual local orbitals are classified according to their topological nature. This criterion permits the elimination of all the orbitals centered on ligands distant from the "interaction area". This truncation reduces the size of the inactive space considerably and makes feasible calculations otherwise impractical. The procedure is illustrated by the determination of the magnetic coupling constant in two binuclear Cu(II) compounds. The results show that it is possible to recover 95% of the magnetic coupling value with only 10% of the total CI space, pointing to the potentiality of the method. Additionally the local nature of the orbitals provides a way to control the physics of the coupling and to analyze the role of the external ligands in the interaction.
机译：提出了在扩展的“配置交互”计算中减少非活动空间大小的一般策略。该方法基于从最近报告的迭代方法获得的局部轨道的使用。占据和虚拟的本地轨道均根据其拓扑性质进行分类。该标准允许消除所有以远离“相互作用区域”的配体为中心的轨道。这种截断大大减少了非活动空间的大小，并使可行的计算不切实际。通过确定两种双核Cu（II）化合物的磁耦合常数来说明该过程。结果表明，仅用全部CI空间的10％就能恢复95％的磁耦合值，这表明了该方法的潜力。另外，轨道的局部性质提供了一种控制耦合物理的方法，并分析了外部配体在相互作用中的作用。

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