计算中，用半经验方法确定了分子轨道系数。
The molecular orbital coefficients are determined by means of a semiempirical method in the calculation.
利用一种半经验方法研究了高温超导体Y 12 4的化学键性质。
Using a semi-empirical theory, the chemical bond properties of Y-124 superconductor were calculated.
用AM 1半经验方法，优化了吲哚和苯酚中性分子、正离子自由基和负离子自由基的几何构型。
The geometries of neutral indole and phenol, as well as their cation radicals and anion radicals, have been optimized by using AM1 method.
用AM 1半经验方法，优化了吲哚和苯酚中性分子、正离子自由基和负离子自由基的几何构型。
The geometries of neutral indole and phenol, as well as their cation radicals and anion radicals, have been optimized by using AM1 method.
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