In the present work, the CASSCF method was employed to optimize structures of thiocamphor in the lowest five electronic states (S0, T1, S1, T2, and S2), which was followed by single-point energy calcu- lations at the MR-CI level.

• 运用量子化学方法优化了硫代樟脑的最低5个电子态(S0；T1；S1；T2和S2)的结构；并计算了它们的相对能量.