This paper discusses the quantum chemistry ab initio calculation method and some semi-empiricalcalculation methods frequently used on the electronic structure.
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。
2
Beginning with the prescribed wake model, a SemiEmpirical Correction for the vortex core effect on rotor wake is made and free wake calculation is carried out.
首先从预定的广义尾流入手，并引入尖涡涡核作用的半经验修正，对旋翼的自由尾流进行计算分析。
3
It is very easy to apply this optimization approach to various semi-empirical and ab initio molecular orbital calculation.