从破缺对称耦合团簇计算理论预测磁交换耦合常数
Theoretical Prediction of Magnetic Exchange Coupling Constants from Broken-Symmetry Coupled Cluster Calculations
摘要：
交换耦合常数（$J$）是理解磁性系统自旋谱的基础。在这里，我们研究了Noodleman和Yamaguchi的破缺对称（BS）方法结合耦合簇（CC）方法来获得交换耦合。以这种方式从CC计算的$J$值随着CC激励水平的增加而平滑地向FCI结果收敛。我们比较这个BS-CC计划的互补EOM-CC方法上选择的桥接分子的情况下，并从其他一些方法的上下文给出结果。
英文摘要：
Exchange coupling constants ($J$) are fundamental to the understanding of spin spectra of magnetic systems. Here we investigate the broken-symmetry (BS) approaches of Noodleman and Yamaguchi in conjunction with coupled cluster (CC) methods to obtain exchange couplings. $J$ values calculated from CC in this fashion converge smoothly towards the FCI result with increasing level of CC excitation. We compare this BS-CC scheme to the complementary EOM-CC approach on a selection of bridged molecular cases and give results from a few other methodologies for context.
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