中文摘要：

基于透热模型，独立开发-套完整的程序包，结合采用量子化学从头计算法研究了CH3S（X2E）自由基中电子-振动-自旋轨道相互作用．透热势能面通过CASPT2／cc-pVTZ方法计算获得．通过对比前人计算结果，根据程序包计算得到的电子-振动-自旋能级较以往的报道符合得较好，并能很容易扩展到更大的分子体系．

英文摘要：

We independently develop a complete software package based on diabatic model. We present an ab initio study of the spin-vibronic couplings in CH3S （X2E） using the program. The diabatic potential energy curves were calculated at the level of CASPT2/cc-pvtz. The calculated spin-vibronic energy levels are compared with the former calculated data, which indicates that the present calculation has the same accuracy as the previously reported one and can be easily applied to deal with larger molecules.