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。
All the binding energies have been corrected by the basis set superposition error (BSSE) and zero point energies (ZPE).
在各基组下均进行基组叠加误差(BSSE)和零点能(ZPE)校正求得结合能。
Ab initio DFT/B3LYP calculations at 6—31G basis set level were carried out for the possible product radicals of guanine attacked by·OH.
采用密度泛函（DFT）理论中B3LYP方法在6—31G基组水平上对鸟嘌呤（G）受羟基自由基进攻形成的各种可能产物自由基进行几何全优化。
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。
The basis set superposition error (BSSE) and zero point energies (ZPE) corrections are absolutely necessary for the interaction energies of the clusters.
对所有多聚体分子间相互作用能的计算，进行基组叠加误差（BSSE）和零点能（ZPE）校正都是必要的。
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；
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。
The complexes were considered as supermolecules and calculated with DFT method at B3LYP/6-311G(d, p) level, and the basis set superposition error (BSSE) was corrected by the counterpoise method.
把复合物看作一个超分子，在B3LYP/6- 3 11G（d ，p）的水平上进行密度泛函法计算，并运用完全均衡校正法进行基组超位误差校正（BSSE） 。
A good parent-children relationship should be set up on the basis of mutual understanding and respect.
良好的亲子关系应该建立在相互理解和尊重的基础上。
Services will often be developed and maintained as a set, and using this as the basis for creating your domains will provide a logical flow of services from pre-production to production.
服务通常作为一个集合来开发和维护，将这一点作为创建您的域的基础，就能提供一个从生产前到生产阶段的逻辑服务流。
Know your optimal working conditions and set these up as the basis of your strategy, so that your entire methodology motivates you and you get the job done.
了解对你自己来说最佳的工作条件，将这些作为你战略的基础。这样，整套工作方法都会激励你，让你顺利完成工作。
Those who insure against fire and theft can set premiums on the basis of decades of experience; financial markets are inherently less predictable.
尽管那些投保火灾险和偷窃险的投机商们能根据几十年的经验来投保，但是金融市场却向来难以预测。
If Google's acquisition of Motorola was indeed priced solely on a cost-per-patent basis, as looks likely, it would set a benchmark for valuing an intellectual property portfolio.
如果谷歌收购摩托罗拉的价格真的跟看上去的一样，即建立在每项专利的基础上，那这将成为估算知识产权的一个基准。
The carefully studied set up of the Saint-Gerlach project constitutes a sound basis for the public support of the local community.
在设立圣吉拉赫的时候，就考虑到了为当地社区提供稳定的公共支持基础。
However, while this may be appropriate for a simple set-up, you may want to configure on a client-by-client basis if you are dealing with multiple servers and namespaces.
不过，虽然这可能适合于简单的设置，但是如果处理多个服务器和名称空间，那么您可能希望一个客户一个客户地进行配置。
You can set different values on a per-destination basis, and your mediation can read and act upon them, enabling you to route or transform the message accordingly.
可以按目的地设置不同的值，中介可以读取并进行操作，从而允许您相应地对消息进行路由或传输。
Aubrey DE Grey is a man of ideas, and he has set himself toward the goal of transforming the basis of what it means to be human.
奥布里·德格雷是个有思想的人，他坚持向着改善人类生存基础的目标前进。
SVRL provides a fairly full set of information from validating a document "that you can use as the basis of subsequent transformations."
SVRL提供一组相当完整的信息用于验证文档，此文档可用作后续转换的基础。
Suppose, along these lines, that A needs to communicate a particular kind of data set to B on a recurrent basis.
假设，遵循这样的路线，A需要与B循环地就特定种类的数据集进行通信。
Security is set on a project by project basis and is inherited by all other records related to that project.
安全是在项目级别设置的，所有的记录都是项目相关的。
The administrator can set grid limits on a per grid basis.
管理员可以对每个网格设置限制。
I explained the conceptual basis of Shale and showed you how to install and set it up in your development environment.
文中介绍了Shale的理论基础并为您演示了如何安装和设置开发环境。
The Parameter Configuration dialog allows the report manager to override the default prompt behaviour set up in the warehouse model on a per report basis.
ParameterConfiguration对话框允许报表管理器重写每个报表上仓库模型中设置的默认提示行为。
On the basis of extensive analyses they solved this problem by adopting a set of special methods.
在大量分析的基础上，他们又采用一套特殊的处理方法解决了这个问题。
Disk quotas might be set for individual users or groups on a per file system basis.
可以基于每个文件系统为单独的用户和组设置磁盘配额。
The molecular basis of histocompatibility is a set of transplantation proteins that decorate the surface of nearly all human cells.
组织相容性的分子基础是修饰几乎所有人类细胞表面的一套移植蛋白。
In different parts of the small country vigilante groups have set up roadblocks and taken up makeshift arms, often on a sectarian basis.
在这个蕞尔小国的不同地方，义勇保安队已建立路障并手持临时武器，经常以派系为基础。
These enhanced password strength rules can be set on a realm, policy, and per-principal basis.
这些增强密码强度规则可以基于领域、策略或主体进行设置。
Since it groups services on the basis of related behavior, rather than encapsulated (behavior plus data), the set of services will be subtly different from a business object model.
由于它基于相关的行为对服务进行分组，而不是进行封装(行为及数据)，所以这组服务与业务对象略有不同。
One has to set up theories which are more or less patch work and do not have a fundamental basis.
他不得不只能建立一个没有什么基础依据，或多或少都有些拼凑的理论。
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