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- Rydberg spectral properties of endohedrally confined Na atoms obtained by B-spline basis set[J]. 引用该论文 张现周;马明江;马淑红;贾英宾;焦照勇.
- Warning: Cholesky decomposition of the overlap matrix failed - possible linear dependencies in the basis set. 计算energy时总报这样的错误 这是怎么回事呢 请高...
- Using this base set of offerings,developers can build other functions on top of them. 利用这个基础的功能集，开发人员可以在它们的上面编制其他的功能。
- Provides a base set of functionality for classes involved in parsing ASP.NET page requests and server controls. 为在分析ASP.;NET页请求和服务器控件过程中涉及的类提供一组基本功能。
- Provides the Page class and the UserControl class with a base set of functionality. 为Page类和UserControl类提供一组基本功能。
- The base set of classes required to run Java applications are the runtime Java classes, or the Java API. Java运行时类或Java API是运行Java应用程序所需的一组基类。
- The Microsoft.NET Framework includes a base set of classes that provides an implementation of the XML Document Object Model (DOM). Microsoft.;NET Framework包括提供XML文档对象模型(DOM)实现的类的基本集合。
- Describes how to start with a base set of permissions and add the permissions required by your application one at a time. 介绍如何从基本权限集开始操作,逐项添加应用程序所需的权限。
- 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。
- 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(BeO_2)~+等含铍一价正离子作了计算和研究。
- Thegeometry structures of six selected model systems 2,6-dithienyl acene oligomer(nDTA,n=0-5)are optimized by means of DFT methods with B3LYP functional at 6-31G* basis set level. 应用密度泛函理论B3LYP方法在6-31G(d)基组水平上计算了系列2,6-二噻吩基并苯齐聚物(nDTA,n=0-5)。
- The optimized geometries and electronic structures of pyridopyrimidines derivatives were calculated by the DFT method of quantum chemistry at B3LYP/6-31G basis set levels. 采用量子化学密度泛函理论(DFT)方法,在B3LYP/6-31G*基组水平上对吡啶并嘧啶类衍生物进行了几何构型优化和电子结构计算。
- The optimized geometries, vibrational force fields and infrared intensities of trans and cis forms of ClC(O)NCS were calculated by density functional theory (DFT) method with 6 31G * basis set. 采用密度泛函理论 DFT( B3LYP)方法 ;以 6-31 G* 为基组对 Cl C( O) NCS的反式和顺式两种构型的几何结构、振动谐性力场和红外光谱进行了研究 .
- Comparing the result from the above-mentioned three basis sets, the basis set cc-PVTZ is the best suitable for the energy calculation of AlH. 通过对三个基组的计算结果与实验结果的比较,得到cc PVTZ基组是三个基组中最优基组的结论。
- The singlet potential energy surface for the CSO 2 system was investigated at the hybrid density functional B3LYP and CCSD(T) (single point) levels with 6 311G ** basis set in order to clarify the reaction mechanism of the radical CS with oxygen. 在B3LYP/6 3 11G 水平上计算出了各物种的优化构型、振动频率和零点振动能 (ZPVE) .;各物种的总能量由CCSD(T) /6 3 11G //B3LYP/6 3 11G 给出;并对总能量进行了零点能校正
- The energies, equilibrium geometries and harmonic frequenies of these three electronic states have been calculated and compared using the methods of UHF, CID, UCISD and QCISD with the basis set 6-311G??. 计算并比较了在6－311G?基集合，UHF、CID、UCISD和QCISD水平下N2分子上述三个电子态的平衡结构和谐振频率；
- The equilibrium structure and dissociation energy of TF molecule at the ground state are calculated and optimized using quantum chemistry methods CCSD(T)and QCISD(T) at the 6-311++G** and cc-pvdz basis set. 电子相关耦合族方法CCSD(T)和QCISD(T)以及基组6-311++G**和cc-pvdz是目前最可靠的单参考组态方法。 利用其对TF分子的基态进行优化计算;使优化的平衡间距分别为0.;091 599 872 nm;0
- Yap Base Settings Yap has a limited amount of supplies so the port, airfield and fortifications will not be expanded. 基地设置Yap的补给有限所以他的机场港口和堡垒都不能扩大。
- The reactions of O(3P)with ground state CH2NH(s)were investigated using B3LYP,MP2(full),and QCISD methods using 6-311G(d,p)and aug-cc-pVDZ basis sets. 采用B3LYP、MP2(full)和QCISD三种方法在6-311G(d;p)和aug-cc-pVDZ基组水平上对三线态O(3P)原子与CH2NH(s)的反应进行了详细的理论研究.
- In optimized their geometries, the conclude is the best to calculate at B3LYP level together with SDB-aug-cc-PVTZ basis sets. 2，找到了合适于上分子体系的构型优化的计算方法(B放丫内和基组(SDB一aug一ee一PVTZ)。
