论文标题
基准测定密度函数近似于非均匀磁场中的磁磁和顺磁分子的近似值
Benchmarking density functional approximations for diamagnetic and paramagnetic molecules in nonuniform magnetic fields
论文作者
论文摘要
在本文中，对36个小分子测试集的相关研究均使用波函数（HF，MP2，CCSD）和密度功能（LDA，KT3，CTPSS，CM06-L）方法进行。研究了相关性对诸如分子电子氨基烷敏感性之类的外来响应特性的影响，并针对CCSD和/或MP2对各种密度函数近似的性能进行了基准测定。传统上，原子和分子基于它们对均匀磁场的各向同性反应，将原子和分子分类为“ dimagnetic”和“顺磁性”。但是，在本文中，我们根据对通常不均匀磁场的响应提出了分子系统的更细粒度的分类。还考虑了方向与不同定性响应的关系。
In this paper, correlated studies on a test set of 36 small molecules are carried out with both wavefunction (HF, MP2, CCSD) and density functional (LDA, KT3, cTPSS, cM06-L) methods. The effect of correlation on exotic response properties such as molecular electronic anapole susceptibilities is studied and the performance of the various density functional approximations are benchmarked against CCSD and/or MP2. Atoms and molecules are traditionally classified into `diamagnetic' and `paramagnetic' based on their isotropic response to uniform magnetic fields. However, in this paper we propose a more fine-grained classification of molecular systems on the basis of their response to generally non-uniform magnetic fields. The relation of orientation to different qualitative responses is also considered.
