basis set
英 [ˈbeɪsɪs set]
美 [ˈbeɪsɪs set]
基组；基集
双语例句
- Motor and pump connection in two ways, one motor and pump mounted on the bracket as a single entity, the second is the basis set by adding a separate motor axis connected with the shaft.
电机与泵的联接有两种方式，一是电机装在与泵体连为一体的支架上，二是电机单独设基础通过加长轴与泵轴联接。 - Basis Set Effects in Nonlinear Optics Property Calculations
非线性光学性质计算中基组效应的研究 - When STO& GTF minimum basis set is used, the direction of calculated dipole moment ( according to customary assignment) corresponding to minimum total energy is opposite to the experimental data.
用STO>F极小基组计算时，与最低总能量对应的计算偶极矩方向（按习惯规定）与实验值方向相反； - Based on RHF/ 3-21G basis set, the SCF MO ab initio calculation has been performed on the optimization of the molecular geometries of the cis and trans isomers using the energy gradient method.
用SCFMOabinitio计算，基于3&21G基组，用能量梯度法优化了顺式和反式甲酸分子的平衡几何构型。 - A kind of disperse dye which contains pyridone structure is calculated with restricted Hartree-Fock method and medium size basis set of 6-31G.
采用限制的Hartree-Fock方法和中等基组6-31G，计算了一种含吡啶酮结构的分散染料。 - Basis set selection for molecular calculations
分子计算中基集合的选择 - The geometry of the molecules, basis set and electron correlation, were taken into account.
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 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.
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。 - Molecular geometry, atomic net charge, constituents and energy of the frontier molecular orbital for eight alkylated arylamine anti-oxidant and anti-corrosive additives have been calculated by density functional theory ( DFT) at the 6-31G~ basis set level. The molecular structural characteristics are explored.
采用量子化学方法，在B3LYP/6-31G~水平上对8种烷基化芳胺抗氧抗腐添加剂的平衡几何构型、净电荷及前线轨道组成和能级等进行了理论计算研究，探讨了这些化合物的结构特征。 - In the framework of finite element approach, a new calculation scheme is proposed through combining the conventional finite element approach and the basis set expansion method in quantum chemistry.
在有限元方法的框架下，将量子化学中的基组展开方法和普通有限元方法结合起来，提出了一个新方案。 - 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.
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。 - Moreover, influence of basis set effect upon TDHF calculation is also discussed.
此外，还讨论了基组效应对含时耦合微扰计算的影响。 - In all calculations we use the 6-31G ( d, p) basis set. Basis set superposition error ( BSSE) is corrected and the upper and lower limits of BSSE are determined for the water-water hydrogen bond energy.
计算中选用6-31G（d，p）基组，分别用完全平衡校正和不完全校正法进行校正，这两种方法给出了基组重叠误差（BSSE）的上限和下限。 - The harmonic vibrational force field and the vibrational spectrum of γ-picolinic acid have been calculated by the ab initio gradient program TEXAS using a STO-4-21G basis set.
本文采用TEXAS分析梯度法从头计算程序，以STO-4-21G基组计算了γ-吡啶甲酸的谐性力场和振动光谱。 - The study on hydrogen bonding complexes ( considered as super molecules) formed from phenol and a series of amides was carried out using ab initio calculation at HF/ 6-31G basis set level ( G94W package).
运用G94W量子化学程序包，在HF/6-31G基组水平上对酰胺（DMF、DMA、HCONH2、HCONHCH3、CH3CONH2）与苯酚形成的系列氢键复合物（看作超分子）进行从头计算研究。 - 1.3. 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。 - The equilibrium configuration, potential energy and population of ( BeO)~+ and ( Be_2O)~+ ions have been calculated by quantum chemical ab initio method with STO-3G basis set.
本文用量子化学从头计算方法对Be~+、（BeO）~+及（BeO2）~+等含铍一价正离子作了计算和研究。 - Here, we study the propagation of ultrashort laser pulse in PNA molecule medium, especially the effects of permanent dipoles. Firstly, its geometry in gas phase is optimized on the base of density functional theory with a 6-31++ G basis set.
本文以PNA分子作为对象，研究了超短脉冲激光在该分子材料中的传播过程，并着重讨论了分子固有偶极矩对该动力学过程的影响。 - For dissociation energy, zero point vibration energy ( ZPVE) is calculated and basis set superposition error ( BSSE) is corrected by counterpoise method.
解离能计算进行了零点振动能（ZPVE）校正，并运用完全均衡校正法对基函数重叠误差（BSSE）进行校正。 - But the VRE, obtained from Morokuma ′ s SCF energy partition, depends on the basis set.
而在Morokuma能量分解中，VRE的稳定性取决于基组。 - It is demonstrated by means of quantum-chemical ab initio method, with the Dunning's basis set, that, owing to the cr-conjugation. effect, the two three-center hydrogen-bridge bonds have been fused into a four-center bond.
采用Dunning基的从头计算量子化学方法阐明，在乙***中两个氢桥三中心键已因σ-共轭效应而融合成一个四中心键。 - The potential energy curve of MgH~+ and the potential energy surface of Mg_2H~+ are calculated by quantum chemical ab initio SCF MO method with STO-3G basis set.
用量子化学自洽场分子轨道从头计算方法，采用STO-3G基组计算了MgH~+，Mg2H~+离子的位能曲线与位能面； - On this basis set up was a phase-transformation heat transfer and mass transfer constant-pressure model for the drying process of a wet region with liquid-phase saturation-degree S and temperature T serving as parameters.
建立了以液相饱和度S和温度T为参数的湿区干燥过程相变传热传质常压模型。 - To truely carry out the citizen's environmental right, our constitution must explicitly write down defending the citizens 'environmental right and on this basis set up and perfect the lawsuit system for the conservation of environment in our country.
同时，要真正实现公民环境权，我国宪法必须明确规定保护公民环境权，并在此基础上，建立和完善我国的环保诉讼制度。 - The intermolecular interaction energy is calculated with MP2 electron correlation correction, basis set superposition error ( BSSE) correction and zero point energy ( ZPE) correction.
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 potential energy surface for HeLi_2 has been calculated by supermolecule method and CCSD ( T) approach with a large basis set.
采用超分子单双迭代耦合簇CCSD（T）方法和大基组，计算得到了He-Li2体系基态的全程势能面。 - On the Rotational Invariance of the INDO Method Including f Orbitals into the Basis Set
INDO基组中包括f轨道时单中心双电子积分的旋转不变性