1) Self-consistent-field crystal orbital method
自洽场晶体轨道法
2) self consistent field-crystal orbital
自洽场晶体轨道
1.
The electronic structure in the optimized geometries of some polymers from aromatic and heterocycles contained nuclei of sulphur (or nitrogen) are studied using the one-dimensional tight-binding SCF-CO (self consistent field-crystal orbital) method.
用自洽场晶体轨道方法,在能量梯度优化单胞所得几何构型的基础上,研究了3种含硫(或氮)杂环与芳环共聚的高聚物半导体材料的电子结构。
3) Hartree-Fock SCF method
自洽场分子轨道方法
1.
In this paper, decarbonylation reaction of acrolein and its derivatives in their electronic ground states were investigated by restricted Hartree-Fock SCF method with energy gradient technique at the level of 3-21G basis set.
用从头算自洽场分子轨道方法和能量梯度技术，研究丙烯醛及其衍生物基态脱羰反应的机理，用二级微扰方法考虑电子相关效应。
4) Self-consistent crystal orbital
自治场晶体轨道
5) Semi-empirical self-consistentfield molecular ordital method
半经验自洽场分子轨道法
6) SCF method
自洽场方法
1.
Using STO 4G double ζ expansive basis set,calculate the molecular orbits with a single configuration by SCF method.
选用ＳＴＯ４Ｇ双Ｚｅｔａ扩展基组，用单组态自洽场方法计算了分子轨道，然后作较大规模的组态相互作用计算，得到分子电子态的能量，并与分子的离解产物原子进行比较，进而计算出电子态的各光谱常数。
2.
Using STO 4G double ζ expansive basis set,at beginning,calculate the molecular orbits with a single configuration by SCF method.
选用ＳＴＯ４Ｇ双ζ扩展基组，采用单组态自洽场方法计算了分子轨道，然后再作较大规模的组态相互作用计算，得到ＢＮ分子基电子态和第一激发电子态的能量及波函数。
补充资料：鼓洽
1.谓普遍鼓动推行。
说明：补充资料仅用于学习参考，请勿用于其它任何用途。
参考词条