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。
The article elaborates the method of adding pseudo - potential to ab initio calculation to solve problems in multi - electron system.
本文用量子化学从头计算方法研究了1-苯基杂氮硅三环的电子结构和化学键。
The structure and chemical bonds of 1-Fluorosiltrane have been studied by ab initio method.
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；
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.
用量子化学从头计算方法研究了B_2C_3簇各种可能的空间结构，计算了相应的振动光谱和结合能。
The B_2C_3 cluster was studied by using quantum chemical ab initio method. Various possible structures, related vibrational spectra and binding energies were calculated.
用量子化学从头计算方法研究B_8N _(12)的几何构型、电子结构和振动光谱，讨论其稳定性和化学反应性质。
The geometry, electronic structure and vibrational spectrum of B_8N_ (12) cluster were studied by using quantum chemical ab initio method, and its stability and properties were discussed.
该分子材料具有较强的非线性光学性质，其分子的电子结构和电偶极矩是在密度泛函理论水平上利用从头计算方法得到的。
This kind of molecular material has strong nonlinear optical properties, and its electronic structures and dipole moments are calculated by use of density functional theory on ab initio level.
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.
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.
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