Currently, it is a major field of research in the computational and theoretical chemistry to investigate the chemical reaction and determine the reaction mechanism by using of ab initio calculation methods.
目前，利用从头算方法计算和研究化学反应，确定化学反应的机理是理论和计算化学中的一个重要领域。
参考来源 - N，N—二甲基甘氨酸乙酯热分解反应机理和羟基丙酮的光解机理的理论研究Ab initio calculation method of quantum chemistry was used to optimize several typical sodium aluminosilicate model clusters and calculate their Raman frequencies under restricted Hartree-Fock method 6-31G(d) basis sets.
本文构建了一组典型的钠铝硅酸盐离子簇模型,应用量子化学从头计算方法研究其精细结构,采用闭壳式Hatree-Fock (RHF)方法和6-31G(d)基组优化模型,并用相同的基组计算了其拉曼光谱。
参考来源 - 铝硅酸盐精细结构及长石的拉曼光谱研究·2,447,543篇论文数据，部分数据来源于NoteExpress
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SCF MO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。
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