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单词
basis set
释义
basis set
美
/ ?be?s?s set /
简明释义
基组:量子化学计算中使用的一组函数,用于表示电子波函数的空间部分。
网络释义
短语
1
Basis Set Superposition Error
基组重叠误差 ; 误差 ; 基底重叠误差 ; 基函数迭加误差
2
Minimal Basis Set
极小基组
3
High Angular Momentum Basis Set
高角动量基组
双语例句
1
Moreover, influence of
basis
set
effect upon TDHF calculation is also discussed.
此外,还讨论了基组效应对含时耦合微扰计算的影响。
2
All the binding energies have been corrected by the
basis
set
superposition error (BSSE) and zero point energies (ZPE).
在各基组下均进行基组叠加误差(BSSE)和零点能(ZPE)校正求得结合能。
3
Ab initio DFT/B3LYP calculations at 6—31G
basis
set
level were carried out for the possible product radicals of guanine attacked by·OH.
采用密度泛函(DFT)理论中B3LYP方法在6— 31G基组水平上对鸟嘌呤(G)受羟基自由基进攻形成的各种可能产物自由基进行几何全优化。
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更新时间:2025/3/29 20:12:22