First principle calculations for intraand inter-molecular interactions of polynuclear metal complexes and theoretical elucidation of mechanisms of their physical properties.

在这项研究中，我对多核金属络合物的研究有三个成功的结果。(1)建立了MX、MMX等大型金属络合物的理论计算体系，阐明了其物理性质的机理。(2)阐明了4Fe4S和Cu2O2等多核活性中心的电子结构和性质。(3)建立了近似自旋投影能量导数方法，以期以较低的计算量获得精确的结构。

In this study, I have three successful results for the investigation of polynuclear metal complexes. (1) The theoretical calculation regime for the large metal complexes, such as MX and MMX complexes, was established and the mechanisms of their physical properties were elucidated. (2) The electronic structures and the nature of polynuclear active sites of metalloprotaines, such as 4Fe4S and Cu2O2, were elucidated. (3) The approximately spin-projected energy derivative method was established for the expectation of their accurate structures with lower computational costs.