基组

此外，阐述了分子间作用计算中所出现的基组问题，包括基组叠加误差及其均衡校正方案（counterpoiseprocedure，CP）存在的争议和基组饱和（basissetsaturation）问题。

In addition , the basis set problems with the calculation of intermolecular interactions are discussed , including basis set superposition error and the argument about counterpoise procedure and basis set saturation .

利用量子化学密度泛函理论（DFT）B3LYP方法，在631G基组下对巴比妥酸苯胺取代衍生物体系BA1～BA5进行几何结构优化。

The structures of substituted aniline barbituric acid derivatives were optimized with DFT / B3LYP method at 6-31G basis set .

孪函数N电子基组的组态

Configurations of geminal N & electron basis set

在椭球坐标系下，采用B样条基组方法计算了磁场范围在0-1000a.u。

A B-spline-type basis-set method for the calculation of hydrogen atom in strong magnetic fields in the frame of spheroidal coordinates has been introduced .

应用SDS-PAGE对纯化蛋白质亚基组分进行分析与鉴定，并采用电泳迁移率和已知蛋白质分子质量标准的对数作图分析测得所得蛋白质亚基成分的相对分子质量。

SDS PAGE was used to analyze protein subunits of purified component .

用B样条基组展开方法结合模型势计算了里德堡钠原子抗磁谱和相应的振子强度谱。

The energy spectra and oscillator strength of Rydberg sodium atoms in the uniform magnetic fields have been calculated using basis set method combined with model potential .

采用花粉液体培养法研究不同培养基组分和pH值对梨花粉萌发和花粉管生长影响。

The effects of medium components and pH on pollen germination and tube growth in pear by cultivating pollens in liquid medium were studieds .

CP这种方法对于基组误差修正的影响已经被考虑。

The effect of counterpoise ( CP ) correction method to the BSSE has been taken into account .

氢原子Rydberg态抗磁谱的高阶B-spline基组计算

Calculation of diamagnetic spectrum of Rydberg hydrogen atom using B-spline basis sets

INDO基组中包括f轨道时单中心双电子积分的旋转不变性

On the Rotational Invariance of the INDO Method Including f Orbitals into the Basis Set

本文用从头计算方法4&31基组计算了H3NH-~++NH3体系的势能面。

In this paper , the potential energy surface of H_3NH ~ + + NH_3 system has been calculated by ab initio SCF method in 4-31G level .

方法：对真养产碱杆菌发酵生产PHB的培养基组分和培养条件进行优化。

Methods : The medium components and the culture condition were optimized .

过渡金属体系非线性光学性质计算的ECP基组研究

Study on ECP Basis Sets for Calculating Nonlinear Optical Properties of Transition Metal Systems

PAS强阳性细胞发生率对照组为59.2%，自由基组为75.1%；

The percentages of cells showing strong PAS-positive were 59.2 % in CON and 75.1 % in FR ;

蛹虫草胞外多糖优化发酵培养基组成为：蔗糖12%，玉米浆2%，酵母膏2%，硝酸钾0.45%；发酵培养条件为：pH值6.5，温度20℃；

The optimum media composition was : 12 % sucrose , 2 % corn paste , 2 % yeast extract and 0.45 % KNO3.The fermentation condition was : 6.5 pH at 20 ℃ .

在溶剂化效应PCM模型下，在B3LYP/6-311G基组水平上计算其荧光光谱，所得结果与实验值比较吻合。

And with PCM model , the results of calculation are essentially consistent with experimental values at the B3LYP / 6-311G level .

在RECP计算中所有非金属元素一律采用全电子6-311＋G（d，p）或6-311G（d）基组。在HF构型基础上用MP2计算了单点能。

All the nonmetal elements in the RECP calculations were described by the corresponding basis sets in the all-electron calculations .

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 .

培养基组分对hCG核酸疫苗质粒拷贝数的影响大珠母贝人工苗水泥池中间培育技术研究

Effect of Medium Composition on Plasmid Amplification of hCG DNA Vaccine Preliminary Study on the Intermediate Culture Technology of Artificial Pinctada maxima Spats in Cement Pond

使用不同的基组计算团簇YO的电子亲和能和电离能。

Different basis sets were used to calculate the electron affinity ( EA ) and ionization potential ( IP ) of YO .

运用密度泛函理论（DFT）B3LYP方法，取631G基组，对苯氧乙酸类浮选抑制剂分子进行了量子化学计算。

Quantum chemistry of phenoxy acetic acids depressants was studied at B3LYP / 6-31G ~ level by density functional theory ( DFT ) .

本文比较了一系列典型的ECP基组对计算含过渡金属体系非线性光学性质精度的影响。

The performance of several typical ECP basis sets on calculating the nonlinear optical properties of transition metal systems has been evaluated .

然后选择我们认为合理的过渡态，采用二级微扰的方法在6-31G基组下做过渡态。

We chose the reasonable translate states , then use the MP2 / 6-31G method to calculate it .

角度部分的DVR基组选择勒让德多项式形式，而径向坐标采用正弦函数形式。

The angular coordinate used a DVR based on Legendre polynomials and the radial coordinates utilized a DVR based on sine basis functions .

用基组展开和解析求导的方法精确计算Be原子SCF水平的极化率和超极化率。

In the present work the polarizability and the hyperpolarizability of Be atom are obtained at the SCF level with basis-set expansion and analytic derivation method .

运用完全平衡修正方法校正基组重叠误差（BSSE）。

Basis superposition error is corrected by applying the counterpoise procedure .

该菌株产生EH的最佳培养基组成为：蔗糖1.0%、玉米浆2.0%、NaCl1.0%，初始pH为4.0。

When the fermentation medium was composed of 1.0 % , 2.0 % corn steep liquor and 1.0 % NaCl , and initial pH was 4.0 , the strain produced epoxide hydrolase with the highest enantioselectivity .

Tamm－Horsfall蛋白糖基组分的致肾炎作用

Tubulointerstitial Nephritis Induced by Tamm-Horsfall Protein : the Role of Carbohydrates Moiety of THP

d（SH）扭曲程序的建立以及在两种基组（NBO，LFMO）下对扭曲分子的能量分解

Analysis of Molecular Distortion over the NBO and LFMO Basis Sets with the Automatic d_ ( SH ) Program

采用量子化学abinitioHF方法，在6-31G（d）基组水平上，对水杨醛缩乙二胺类双席夫碱及其Ni配合物体系进行几何构型优化。

The geometries of bis ( salicylaldiminatio ) Schiff base compounds and their Ni (ⅱ) complexes were optimized by using ab initio HF method at the 6-31G ( d ) basis set .