The article elaborates the method of adding pseudo - potential to ab initio calculation to solve problems in multi - electron system.
文章介绍了在从头计算方法中加入赝势来求解多电子体系问题的方法。
Allen and co-worker did ab initio calculation to test the adequacy of SCF MO calculations for predicting molecular equilibrium geometries.
爱伦及其同事应用从头计算法来考查SCFMO计算对于预示分子平衡几何形的 适宜性 。
This paper discusses the quantum chemistry ab initio calculation method and some semi-empirical calculation 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。
Two different symmetric configurations in the electronic structure of propadiene molecule are calculated by adopting PSHONDO SCF full electronic ab initio calculation.
采用PSHONDO- SCF全电子从头计算程序，对丙二烯分子的两种不同对称性构型的电子结构进行计算。
The calculation results showed that Ab initio had its advantages in the calculating of atom cluster, especially in the aspect of precision and total energy calculation.
计算结果表明：从头计算方法用于原子簇的计算在精度和总能量计算方面有其自身的优势；
It is very easy to apply this optimization approach to various semi-empirical and ab initio molecular orbital calculation.
该法容易应用到各种半经验的和从头计算量子化学的方法中去。
It is very easy to apply this optimization approach to various semi-empirical and ab initio molecular orbital calculation.
该法容易应用到各种半经验的和从头计算量子化学的方法中去。
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