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gaussian程序
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  gaussian program
     The effect of the integral precision on the computational result in density functional theory methods in GAUSSIAN program
     GAUSSIAN程序中密度泛函理论方法积分精度对计算结果的影响
短句来源
     Both the basic meanings of general used basic sets in Gaussian program and the basic principles to choose basic set in different systems are set forth in brief All these factors lay a good theory foundation for my next work.
     简要的阐述了Gaussian程序中常用基组的基本含义及基组选择的基本原则。
短句来源
     Gaussian Program was masterminded by Pople and developed from 1960s. It is a package which can perform semi-experience and molecular orbital ab initio calculations.
     Gaussian程序是由Pople主持的从60年代开始发展起来的能够进行半经验计算和分子轨道从头算的软件包。
短句来源
     In density functional theory methods in GAUSSIAN program, different integral precision makes the computational configuration of the ground state of the hexafluorodigermane (Ge 2F 6) different. This demonstrates that the integral precision sometimes decides the correctness of the computational results.
     给出了使用GAUSSIAN程序中密度泛函理论方法进行量子化学计算时遇到的一类问题———六氟锗乙烷分子F3Ge—GeF3的基态构型随计算积分精度不同而改变 ,即GAUSSIAN程序中计算积分精度对计算结果产生重要影响的一个例子 .
短句来源
  “gaussian程序”译为未确定词的双语例句
     The equilibrium structure and dissociation energy of HF 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.
     利用Gaussian程序中电子相关耦合族方法CCSD(T)和QCISD(T),分别与基组6-311 + + G**和cc-pvdz组合,优化计算了HF分子基态的平衡结构、离解能.
短句来源
     To elucidate the intrinsical relationship between the ESIHT reaction and the photosensitive activity of PQD, the coarse potential energy surface (PES) of PQ (the active center of HA) is constructed by the CIS/6-31G method.
     为了阐明苝醌类光敏剂IHT过程与其光敏活性之间的本质联系,我们利用Gaussian程序中的组态相互作用方法(CIS)构建了HA的反应活性中心苝醌(Perylenequinonoid,PQ)激发态分子内氢传递过程的势能面。
短句来源
     To elucidate the intrinscial relationship between the ESIHT reaction and the photosensitive activity of PQD, CIS/6-31G* method was employed to calculate the reactive path of the intramolecular hydrogen transfer of naphthazarin.
     为了阐明苝醌类光敏剂IHT过程与其光敏活性之间的内在联系,我们利用Gaussian程序中的组态相互作用方法(CIS)构建了naphthazarin激发态分子内氢传递的势能曲线。
短句来源
  相似匹配句对
     Program of transforming gaussian calculation results to HyperChem data files
     Gaussian计算结果到HyperChem数据文件的转换程序
短句来源
     A program adopting the H.Cross iterative method is suggested.
     该程序采用H.
短句来源
     Program
     会议程序
     The application research of Gaussian 98W combining with graphics software
     图形软件与Gaussian 98W程序的联合应用研究
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  gaussian program
The present results are expected to enhance the efficiency of a generalab initio Gaussian program and yet have a sound theoretical footing.
      
The Gaussian checkpoint files were converted using the freqcheck utility in the Gaussian program.
      
The program is currently interfaced to the TurboMole package and the Gaussian program.
      
We are currently in the process of creating a grid service to run the Gaussian program.
      


In this paper, trans-isomerization of thioformaldehyde is studied by means of intrinsic reaction coordinate (IRC) method. The theoretical results of transition state and the normal coordinates are presented. The geometry optimization of the reactant, the transition state and the tracing of IRC have been performed by using the energy-gradient method with the split-valence 4-31G basis set

本文用内禀反应坐标(IRC)方法,采用Gaussian程序,4-31G基函数,研究了甲硫醛反式异构化反应机理。

In density functional theory methods in GAUSSIAN program, different integral precision makes the computational configuration of the ground state of the hexafluorodigermane (Ge 2F 6) different. This demonstrates that the integral precision sometimes decides the correctness of the computational results.

给出了使用GAUSSIAN程序中密度泛函理论方法进行量子化学计算时遇到的一类问题———六氟锗乙烷分子F3Ge—GeF3的基态构型随计算积分精度不同而改变 ,即GAUSSIAN程序中计算积分精度对计算结果产生重要影响的一个例子 .

The equilibrium structure and dissociation energy of HF 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.The analytic potential energy function of HF at the ground state is derived by least square fitting to the Murrell-Sorbie function,and the force constants and the optical constants are calculated.The calculating results are in good agreement with the experiment data.

利用Gaussian程序中电子相关耦合族方法CCSD(T)和QCISD(T),分别与基组6-311 + + G**和cc-pvdz组合,优化计算了HF分子基态的平衡结构、离解能.采用标准Murrell—Sorbie函数,进行非线性最小二乘法拟合,得到了HF分子势能函数的解析表达式,并进一步计算出了HF分子的力常数以及光谱常数.计算结果与实验数据非常吻合.

 
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