单词ab initio
na.: 〈外〉从开始起
网络: 从头算；量子化学从头计算；又叫从头
〔拉丁语〕 从开始起
The general theoretical methods are included: empirical method, ab initio or first-principles method and semi-empirical method.
研究团簇的理论方法一般分为经验势、从头计算，半经验势方法。
Nevertheless, this property can be efficiently used as a constraint in the low-resolution ab initio phasing of structure factors.
然而，这一特性可以有效地用来作为约束在低分辨率从头逐步的结构因素。
As a matter of full disclosure: Ab Initio was actually formed from the group that I worked for at Thinking Machines.
作为一种应付问题的充分披露：自始实际上是形成了从集团我工作了思考的机器。
In chapter two, the basic principle of the molecular orbits ab initio and the theory of the inelastic scattering are presented.
第二章阐述了分子轨道从头算方法的基本原理和非弹性散射计算的基础理论。
Allen and co-worker did ab initio calculation to test the adequacy of SCF MO calculations for predicting molecular equilibrium geometries.
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。
The efficiency of gene prediction could be improved by ab initio prediction combined with EST information.
利用这些特征可以提高特定序列中这三类元件的预测效率。
In particular, small proteins can be solved ab initio without any use of prior information and any user intervention.
特别是，小的蛋白质可以得到解决从头没有任何事先使用信息和任何用户干预。
The results also show good consistency with those of ab initio calculations.
这些研究结果与从头计算方法相比也显示了很好的一致性。
In this paper, using quantum chemical ab initio UHF methods the ground state spins of plane bicarbenes and binitrenes have been studied.
采用量子化学从头算UHF方法，对平面型双卡宾及双氮宾体系的基态自旋情况进行研究。
The structure and chemical bonds of 1 phenyl silatrane have been studies by ab initio method.
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。