Development of multiconfigurational electronic structure theory and simulation method for quasidegenerate systems in solution

我们开发了(1)复杂分子体系的多构型电子结构方法和(2)溶液中化学反应的自由能表面构建模拟方法，并将其应用于溶液中的金属配合物等化学现象。发展了新的相对论MCSCF方法和微扰理论，分析了溶剂效应及其对MnO4阴离子和CrO4阴离子激发光谱的影响，分析了氨基酸混合溶剂中的溶剂化，分析了甘氨酸在混合溶剂中的质子转移反应等。

We developed (1) multiconfigurational electronic structure methods for complex molecular systems and (2) simulation methods for the free energy surface construction of chemical reactions in solution phase, and applied them to chemical phenomena including metal complexes in solution: development of the new relativistic MCSCF method and perturbation theory, analysis of the solvent effect and on the excitation spectra of the MnO4 anion and CrO4 dianion, analysis of solvation in a mixed solvent of amino acid, and analysis of proton transfer reaction of glycine in a mixed solvent, etc.