| 1. | The elimination by eliminant with the aid of basic sets
基组结式消元法 |
| 2. | Relativistic screening theory for ground configuration energies of b - like ions
等电子序列离子基组态能量的相对论屏蔽理论计算 |
| 3. | The effect of counterpoise ( cp ) correction mehtod to the bsse [ color = red ] has been taken into account [ / color ]
大意是： cp这种方法对于基组误差修正的影响已经被考虑。 |
| 4. | 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。 |
| 5. | The eeabs has some advantages such as the workload of eliminating is greatly reduced and the degree of eliminating result is lowered , and so on
因此基组结式消元法具有消元工作量较小，消元结果方次较低等优点。 |
| 6. | According to calculation speed and the characteristics of the model , the method rhf and the basis sto - 5g / 6 - 31g * are finally determined respectively . this calculation can fairly explain some experiments results
按照“计算效率”原则和体系自身的特点，选择了rhf方法和sto - 5g / 6 - 31g *基组组合，计算结果能很好的解释一些实验现象。 |
| 7. | The start reading framae and stop codons , base composition in protein - coding genes and the codon usage of amino acids in scolopendra multilane were compared with the three other myriapods
本研究在蛋白质编码基因起始阅读框和终止密码子、蛋白质编码区的碱基组中文摘要成、氨基酸及密码子的利用等方面把少棘蜈蚣与另三种多足类进行了比较。 |
| 8. | The paper proposes the elimination by eliminant with aid of basic sets ( eeabs ) , in order to solve the problems in the theories and methods of polynomial system of equations ? limination at present , and to find the multi - solutions of mechanism science ~ research
针对目前多项式方程组的消元理论和方法中存在的问题和不足，本文提出了基组结式消元法，并用以求解机构学研究中的多解问题。 |
| 9. | On the other hand , we confirm the ground configuration and the ground state of lawrencium which dose not claritied by using rhf + ci method . it is shown that the ground configuration of lawrencium is 5f 147s27p , and the ground state is 2p1 / 2
另外，作为对rhf + ci方法的具体应用，我们用该方法对目前有争论的铑原子的基态进行了计算，从理论上确定了铑原子的基组态为5f ~ ( 14 ) 7s ~ 27p ，基态原子态为2p _ ( 1 / 2 ) 。 |
| 10. | 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。 |
