The symmetry-adapted cluster-configuration interaction (SAC- CI) method proposed by Nakatsuji is introduced. As a testing example we employ this method for studying the ground state, singlet and triplet excited states,ionized doublet states and anionic doublet states of Si(CH3)2O diradical molecules. It can be seen that SAC- CI method has many advantages over the CIS or TDDFT methods.%采用Nakatsuji提出的对称匹配耦合簇相互作用(SAC-CI)方法,计算了Si(CH3)2O双自由基分子的基态,单重三重激发态,阳离子二重态和阴离子二重态的激发能,光电子谱,电离能等.结果表明,SAC-CI方法比TDDFT有明显优势.
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