采用量子化学从头算的方法，对电离势、前线轨道能级和共轭能进行了计算。
Some quantum data such as ionization energy, advanced linear orbital level and conjugated energy were calculated by quantum chemical initial calculation method.
对电子结构计算中常用的量子化学从头算方法及几种量子化学半经验计算方法进行了讨论。
This paper discusses the quantum chemistry ab initio calculation method and some semi-empirical calculation methods frequently used on the electronic structure.
采用量子化学从头算CASSCF和CASPT 2方法对邻氯甲苯在低激发态上的光解机理进行了理论研究。
The photodissociation mechanism of o-chlorotoluene on the low-lying electronic states has been investigated with the use of the CASSCF and CASPT2 techniques.
采用量子化学从头算CASSCF和CASPT 2方法对邻氯甲苯在低激发态上的光解机理进行了理论研究。
The photodissociation mechanism of o-chlorotoluene on the low-lying electronic states has been investigated with the use of the CASSCF and CASPT2 techniques.
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