电子相关

此外，计算还发现电子相关对于精确的NMR计算的影响是不可忽略的。

It is also found that the effect of environment ( charge field ) and electron correlation are still important factors to be considered in accurate magnetic shielding calculation .

用考虑电子相关的MP2和2种DFT方法，在不同的基组下对卟吩结构全优化。

Porphine structures are fully optimized by using MP2 and two kinds of DFT methods considering electron correlation .

应用MonteCarlo方法计算氦原子显含电子相关波函数的基态能级

Calculation of Ground-State Energy of He by Wave Function Including Electronic Correlation Using Monte Carlo Method

提出了一种在Xa方法基础上，同时包含电子相关效应和考虑电子自相互作用的过渡态计算方法。

A new transition-state calculation method based on the X.theory is presented , which includes the correlation effect with electronic self-interaction correction .

X原子的作用降低了πH键相互作用能，而电子相关效应增加了πH键相互作用能。

The effect of the X atoms reduces the interaction energy of π - H Bond , but the electric correlative effect increases the interaction energy of π - H Bond .

几种含芯电子相关能修正的G2和G2（QCI）方法

Core Electronic Correlation Modifications to G2 and G2 ( QCI ) Theories

含芯电子相关能修正的G2理论&G2（ful）

Core Electronic Correlation Modification of the Gaussian-2 Theory ── G2 ( fu1 )

其中，采用Z矢量方法在波函数中加入MP2级别的电子相关校正；

The electron correlation is included in the wave functions at the MP2 level using the Z-vector method .

求得的含有分子内电子相关效应的交换能达到了CCSD水平。

The derived ex-change energies with intramonomer correlation effects arrive at CCSD level .

用Mean-fieldhopping的近似方法研究了同格点电子相关对Anderson无序系统的影响。

The effect of on-site electron correlation on Anderson 's disorder system was studied by use of an approximate solution so-called Mean-field hopping .

为了引入动力学电子相关，分别在DFT和TD-DFT水平下计算了基态和激发态单点能，使用基组为6-31+G。

To introduce dynamic electron correlation , single-point energy calculations for the ground and excited states have been done at the DFT and TD-DFT level , respectively .

在高级电子相关组态相互作用QCISD（T）/6-311+G（d，p）水平上进行了单点能计算，得到了反应体系的势能面信息。

Single point energies have been calculated and the potential energy surface information has been obtained at the high-level electron-correlation QCISD ( T ) / 6-311 + G ( d , p ) level .

本文基于同一格点的电子相关和最近邻格点间的电荷相关及自旋相关，把局域方法的级数展开用于Hubbard模型。

Based on the intraatomic electron correlation and the interatomic electron and spin correlation , the local approach has been used to the Hubbard model .

第四章采用密度泛函B3LYP和高级电子相关耦合簇CCSD（T）方法，在6-311G~（）水平上计算研究了CH3与NO反应机理。

In the fourth chapter , the reaction between methyl radicals and nitric oxide has been studied by using the B3LYP / 6-311G ~ () and the high-level electron-correlation CCSD ( T ) / 6-311G ~ () single-point levels .

经MP2电子相关和基组叠加误差（BSSE）以及零点能（ZPE）校正，求得分子间相互作用能；

The intermolecular interaction energy is calculated with MP2 electron correlation correction , basis set superposition error ( BSSE ) correction and zero point energy ( ZPE ) correction .

电子相关效应对M-M键长的修正十分显著，而对M-Te键长和Te-M-Te键角的修正非常小。

With energy separations are rather small . The electron correlation effects reduce M-M bond lengths significantly , but influence on bond lengths M-Te and bond angles Te-M-Te are very small .

碱金属自由电子相关能量的计算

The calculation of correlation energy in the alkaline metal free electron system

研究电子相关作用是量子化学计算的重要课题。

It is an important subject to study electronic correlation .

无线电、机械或电子相关专业重点大学本科或以上学历。

Bachelor degree or above majored in electron and related .

芯电子相关能的修正在精确计算中是十分必要的。

Core electronic correlation is necessary for accurate calculations .

计算结果表明，相互作用能的电子相关效应是重要的。

The calculated results show that the electric correlative effects of interaction energy are important .

在重金属铜、银和金的团簇中电子相关作用的定量估算

Quantitative estimation to electron correlation in heavy metal clusters of cooper , silver and gold

讨论了基组效应、分子构型、电子相关效应、色散效应等对计算结果的影响。

The calculated results are sensitive to effects of basis sets , electronic correlation and dispersions .

分析了几何构型，基组，电子相关效应，频率色散以及溶剂效应等对方酸类分子二阶非线性光学性质产生的影响。

The geometry of the molecules , basis set and electron correlation , were taken into account .

当前对反映分子间主要电子相关效应的色散项的描述和计算仍有一定困难，并有相当挑战性。

There is a difficulty and challenge in calculating dispersion contribution representing the intermolecular main electron correlation effect .

随着电力电子相关产品在工业生产中的广泛应用，由此引发的谐波对电网污染日趋严重。

With the power electronics application in industrial widely , the harmonic wave pollution becomes more and more seriously .

结果表明：高级电子相关效应对研究质子转移过程极为重要；

It is shown that high level electron correlation effect play crucial roles in studying the proton transfer process .

不同水平下的总能量计算表明，标题物中电子相关效应显著；

The calculated energy results at different theoretical levels show that electron correlation effects in the title compounds are greater .

针对数据点的计算，我们主要介绍了目前较为流行的几种电子相关方法。

On the calculation of data points , the most popular and well-developed post HF methods at present are discussed .

此次招聘对象虽以应届毕业生为主，但是仍然热情邀请在电子相关领域有工作经验的人士参与！

This recruitment is fresh graduates oriented and is also applicable to those who major or work in electronics-related areas .