gaussian09D 计算NTO 系数不能归一化？如何办？

ZHANGZY · 发表于 Post on 2015-12-19 05:36:02

我搜到这个：
. If it is a closed shell system then square of the coefficient multiplied by 2*100 is the percentage contribution. But for open shell system you have to normalize the coefficient .In that case square of the coefficient divided by sum of the square of the all coefficient for that excited state multiplied by 100 is the percentage contribution.

UV-Vis spectroscopy of molecules. - ResearchGate. Available from: https://www.researchgate.net/pos ... scopy_of_molecules2 [accessed Dec 19, 2015].

我想有官方文件或者确定的依据就好了，可是始终找不到，望高手帮忙

sobereva · 发表于 Post on 2015-12-19 06:07:08

ZHANGZY 发表于 2015-12-19 05:36
我搜到这个：
. If it is a closed shell system then square of the coefficient multiplied by 2*100 is ...

那个链接里说的是组态系数问题，这里也都阐明了
电子激发任务中轨道跃迁贡献的计算
http://sobereva.com/230
和NTO没直接联系。

开壳层NTO的输出问题问客服就行了

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[Gaussian/gview] gaussian09D 计算NTO 系数不能归一化？如何办？