该法容易应用到各种半经验的和从头计算量子化学的方法中去。
It is very easy to apply this optimization approach to various semi-empirical and ab initio molecular orbital calculation.
而传统的从头计算所需要的计算量太大，很难应用到较大体系。
Conventional ab initio methods are hard to apply to the large molecular...
文章介绍了在从头计算方法中加入赝势来求解多电子体系问题的方法。
The article elaborates the method of adding pseudo - potential to ab initio calculation to solve problems in multi - electron system.
本文用量子化学从头计算方法研究了1-苯基杂氮硅三环的电子结构和化学键。
The structure and chemical bonds of 1-Fluorosiltrane have been studied by ab initio method.
计算结果表明：从头计算方法用于原子簇的计算在精度和总能量计算方面有其自身的优势；
The calculation results showed that Ab initio had its advantages in the calculating of atom cluster, especially in the aspect of precision and total energy calculation.
爱伦及其同事应用从头计算法来考查SCFMO计算对于预示分子平衡几何形的 适宜性 。
Allen and co-worker did ab initio calculation to test the adequacy of SCF MO calculations for predicting molecular equilibrium geometries.
用量子化学从头计算方法研究了B_2C_3簇各种可能的空间结构，计算了相应的振动光谱和结合能。
The B_2C_3 cluster was studied by using quantum chemical ab initio method. Various possible structures, related vibrational spectra and binding energies were calculated.
采用PSHONDO- SCF全电子从头计算程序，对丙二烯分子的两种不同对称性构型的电子结构进行计算。
Two different symmetric configurations in the electronic structure of propadiene molecule are calculated by adopting PSHONDO SCF full electronic ab initio calculation.
用量子化学从头计算方法研究B_8N _(12)的几何构型、电子结构和振动光谱，讨论其稳定性和化学反应性质。
The geometry, electronic structure and vibrational spectrum of B_8N_ (12) cluster were studied by using quantum chemical ab initio method, and its stability and properties were discussed.
该分子材料具有较强的非线性光学性质，其分子的电子结构和电偶极矩是在密度泛函理论水平上利用从头计算方法得到的。
This kind of molecular material has strong nonlinear optical properties, and its electronic structures and dipole moments are calculated by use of density functional theory on ab initio level.
用量子化学从头计算法研究了HCN、HNC分子与H原子和电子加成生成的H_2CN自由基异构体的最低总能量构象和净电荷分布。
Using ab initio method, the minimum energy conformations and netcharge distribution have been studied for H_2CN radical isomers formed by addition ofa H atom (or an electron) to HCN (or HNC) molecule.
如果我们后退几步，从头开始考虑，有一个计算硬件。
If we take a few steps back and consider the beginning, there was computing hardware.
这些重写规则将从头到尾进行计算。
本文利用理论上严格的从头算方法计算了金刚石的能带，得到了与实验基本一致的结果。
The ab initio method, which is theoretically accurate, is applied to calculate the energy band structure of diamond. The results obtained is in good agreement with the experimental values.
用于微型计算机的软件包随处可得，因此今天大多数的软件可以购得，而不需从头开始开发。
Packaged software became widely available for microcomputers so that today most software is purchased, not developed from scratch.
对电子结构计算中常用的量子化学从头算方法及几种量子化学半经验计算方法进行了讨论。
This paper discusses the quantum chemistry ab initio calculation method and some semi-empirical calculation methods frequently used on the electronic structure.
血压可以通过测量从头部到心脏的垂直距离计算出来。
Blood pressure can be estimated by looking at the vertical distance between the head and the heart.
通过窗口从头到尾滑动来计算句子的权值选择出权值高的作为文摘。
Summarize a document by selecting the sentences with high weights as computed by moving a window from the beginning to the end of the document.
人们再从头开始计算日期就行。
People will keep on tracking the days by staring all over again.
对于平衡晶格常数、体模量、结合能和能带结构的计算结果与从头算赝势方法较接近；
The calculation results for the lattice constant, bulk modulus, cohesive and electronic band structure agree with that results of ah initio pseudpotential method.
我们在从头算的精度水平计算成核速率(利用精确的从头算理论)，对待任何一个绝对成核速率的计算都要万分小心。
Untilwe can compute rates at an ab initio level (and with an accurate ab initio theory at that), we must treat any predictions of absolute nucleation rates with the utmost caution.
采用量子化学从头算的方法，对电离势、前线轨道能级和共轭能进行了计算。
Some quantum data such as ionization energy, advanced linear orbital level and conjugated energy were calculated by quantum chemical initial calculation method.
采用量子化学从头算的方法，对电离势、前线轨道能级和共轭能进行了计算。
Some quantum data such as ionization energy, advanced linear orbital level and conjugated energy were calculated by quantum chemical initial calculation method.
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