basis set meaning in English
基集
量子化学中的基组
Examples
- In order to determine the calculating method and basis set , the model of li5mn4o83 + is selected as an example
然后以含17个原子的li5mn4o83 +模型为标准来选取计算方法和基组。 - From the basis set out here a number of further functions may be developed and used in the calculation of filtration problems
根据本文提出的基本原理，可以求得其它一些函数，以用于计算各种过滤问题。 - The geometries and the harmonic vibrational frequencies for siso + and geso + have been predicted at density functional theory levels with a 6 - 311 - t - g * basis set
在各种理论方法的基础上，计算了siso ~ +和geso ~ +的各种可能的稳定构型。 - The geometries and the harmonic vibrational frequencies for several sno doublet state isomers have been predicted at density functional theory levels with a 6 - 311 + g * basis set
在各种dft方法水平上对sno二重态的结构和振动频率进行了计算。 - In addition , the choice of the finite basis set enhances the calculation efficiency to some extent , especially for simulating the pes associated with many potential surfaces
另外，可以根据实际情况选择一定个数的基矢和格点，在一定程度上提高了计算效率，特别是在计算模拟具有多个势能面参与的光电子能谱时，其优越性是显而易见的。