The absorption spectrum by CIS method of quantum chemistry calculation agrees with the experimental spectrum.
由量化计算中的CIS方法所获得的吸收谱理论值与实验吻合地较好。
The absorption spectrum by using CIS method of quantum chemistry calculation agrees with the experimental spectrum.
用量化计算中的CIS方法所得的吸收谱理论值与实验值吻合较好。
In the second chapter, the basic concept of DFT and the method of quantum chemistry calculations have been introduced.
在第二章中，介绍了密度泛函理论和量子化学计算方法。
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