从头

It is shown that in complex system like L-tyrosine, using a locally dense basis set with a large number of atomic basis functions for the carbon atom of interest and smaller sets of atomic functions for the other atoms can not only save the disk capacity and computing time but also produce satisfactory results.

由从头计算获得的结果与实验值符合较好，说明对于具有复杂结构的多原子体系，对杂原子使用较小的基函数，而对所关心的碳原子使用较大的基函数以提高计算精度，这样可以达到既节省计算机空间与计算时间而不影响计算精度的目的。

The results denote that the diatomic molecule bond lengths and vibrational frequencies computed by using of an ab-initio method agree well with experimental spectroscopic data.

结果表明：用从头算法计算的双原子分子的键长和振动频率与实验光谱数据吻合较好。

The molecular electronic structures and dipole moments are calculated by use of density functional theory at ab initio level.

分子的电子结构和电偶极矩是基于密度泛函理论利用从头计算方法得到的。

The establishment of this repertoire from 'scratch' exceeded the capabilities of the composers JD Heinichen and Jan Dismas Zelenka and in consequence it became necessary for works by 'outside' composers to be incorporated into the repertoire.

这一剧目的'从头开始建立'超越了联合声明海尼兴作曲家能力和2008年1月Dismas泽伦卡及由此成为必要的工程'外部'作曲家纳入曲目中。

One day he simply told us to do away with seven months' work and to start again.

有一天他简单的告诉我们丢掉七个月来的设计，从头开始。

In those times, pontiffs could dodder on in senility for months, even years, without anyone being the wiser, and without the pope saying or doing anything about doctrine or dogma that would cause the faithful to scratch their heads.

在这些时候，教宗可能在衰老菟丝子几个月，甚至几年，而不会被任何人的聪明，没有教皇说，或者做有关理论或教条会令他们的头上从头忠实什么。

He's head to toe in Dolce

他从头到脚都是D

Since most of the large molecules containing phosphorus element have double bonds, it is necessary to consider the special structures of double bonds in order to deal with these large systems more accurately. So, based on density functional theory and electronegativity equalization principle, applying a general atom-bond electronegativity equalization method , using separated program, through regression and least-squares optimization , the parameters of atoms and bonds in molecules are determined . By these parameters , the charge distributions and the energy of some molecules containing phosphorus element, especial the fragment of DNA, RNA, are calculated . The results are quite good.

由于这些含磷生物大分子体系都含有双键，为了明确的处理双键，进而更准确的解释带有双键和共轭双键的含磷生物大分子结构与性质的关系，我们以密度泛函理论~([1-4])和电负性均衡原理~([5-9])为基础，应用和开发原子-键电负性均衡方法中的σπ模型，利用最小二乘法，拟合确定了一些分子（含碳、氮、氧、氢以及磷等原子）的各种类型原子及化学键区域的参数，并利用上述参数计算了一些多聚核苷酸的电荷分布以及分子的总能量，进行了讨论，得到的结果可以和从头算相媲美。

If you do not revise your plan,we'll have to put it back to the drawing board.

如果你不修改你的计划，我们将不得不从头再来。

The boss doesn't like our idea so I guess we must go to back to the drawing board.

老板不太喜欢我们的创意，因此我猜我们必须得从头来。

The split between the two groups can hardly be papered over.

这两个团体间的分歧难以掩饰。

This approach not only encourages a greater number of responses, but minimizes the likelihood of stale groupthink.

这种做法不仅鼓励了更多的反应，而且减少跟风的可能性。