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- 量子化學(xué)中的基組
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basis set中文什么意思
例句與用法
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- In order to determine the calculating method and basis set , the model of li5mn4o83 + is selected as an example
然后以含17個原子的li5mn4o83 +模型為標(biāo)準(zhǔn)來選取計算方法和基組。 - From the basis set out here a number of further functions may be developed and used in the calculation of filtration problems
根據(jù)本文提出的基本原理，可以求得其它一些函數(shù)，以用于計算各種過濾問題。 - The geometries and the harmonic vibrational frequencies for siso + and geso + have been predicted at density functional theory levels with a 6 - 311 - t - g * basis set
在各種理論方法的基礎(chǔ)上，計算了siso ~ +和geso ~ +的各種可能的穩(wěn)定構(gòu)型。 - The geometries and the harmonic vibrational frequencies for several sno doublet state isomers have been predicted at density functional theory levels with a 6 - 311 + g * basis set
在各種dft方法水平上對sno二重態(tài)的結(jié)構(gòu)和振動頻率進(jìn)行了計算。 - In addition , the choice of the finite basis set enhances the calculation efficiency to some extent , especially for simulating the pes associated with many potential surfaces
另外，可以根據(jù)實際情況選擇一定個數(shù)的基矢和格點，在一定程度上提高了計算效率，特別是在計算模擬具有多個勢能面參與的光電子能譜時，其優(yōu)越性是顯而易見的。