| 1. | 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。 |
| 2. | 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。 |
| 3. | 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。 |
| 4. | 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。 |
| 5. | 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。 |
| 6. | Basic graph is a graph for which basis set of matroid is consisting of vertex set . two vertexs are adjoining if and only if there are exactly p ( m ) - l commonality elements in their bases . thus it plays an important role in the further studying
基图是一个以拟阵的基集为顶点集的图，使图中的两个顶点是邻接的当且仅当这两个顶点对应的基恰好有p ( m ) - 1个公共元。 |
| 7. | The adsorption energies of molecules ( water and nitrogen monoxide ) on tatb ( 001 ) surface after basis sets superposition error ( bsse ) have been presented for the first time . the changes of band structures and electronic structures of tatb before and after adsorptions were
经基组叠加误差( bsse )校正，求得1谈jb的表面能以及hzo和no分子在1丫口， b ( 001 )面的吸附能;重点讨论了吸附前后1丫汀b能带和电子结构的变化。 |
| 8. | The first order nonlinear hyperpolarizabilities in second - harmonic generation process and electro - optical pockels effect are computed . the basis set effects in ab - mitio quantum - chemical computation are mainly studied . the correction to the nonlinear optical properties due to the electronic correlation energy is discussed and the relationship between the first order hyperpolarizabilities and the frequencies of the external electric field is also investigated
计算了二次谐波振荡过程和电光pockels效应过程的一阶非线性超极化率，研究了电子的相关能对pna分子的非线性光学性质的影响以及pna分子的一阶非线性超极化率与外加光电场频率之间的色散关系，并着重讨论了量子化学从头计算中基矢组的选取对计算结果的影响。 |
| 9. | We used density functional theory ( b3lyp ) , which is becke ' s three parameter hybrid function using the lee , yang and parr ( lyp ) correlation function . the basis sets we used is 6 - 31g * . the excited state energies and electric dipole transition moments are calculated by time - dependent dft
分子的几何结构在杂化的密度泛函理论( dft ) b3lyp水平上优化，其中电子的交换能采用becke的三参数交换函数，而电子的相关能采用lee , yang ，和parr的相关能函数，选用的基矢是6 - 31g * |
| 10. | Finally we have considered an example in java and based on its ecfg , applied these cases to arrive at the e - cc of the total system as well as proposed a methodology for calculating the basis set , i . e . , the set of independent paths for the oo system that will help in creation of test cases for code testing
这会对代码测试产生测试用例带来帮助。在cfg被用做单元测试的同时， ecfg也会用作对所有面向对象软件类的综合测试。最后，我们在一个用java编写的代码例子上应用我们的模型，计算ecc和基础集合去证实我们的解决方法。 |
