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How to set fitting set parameter?

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发布时间: 2019-12-17 20:13

正文摘要:

Hello everyone, I want to use the wb97xd method in gaussian 09, but when i choose this method gaussian the fitting set parameter. I don't know how to use it. Sincerely,

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sobereva 发表于 Post on 2019-12-19 17:05:13
Please always indicate the question as detailed as possible in the post title, I have changed your title.

Gaussian supports density fitting technique to accelerate calculation, however in Gaussian this technique only supports for pure functional. Since the wB97XD is a hybrid functional, it is completely meaningless to specify fitting set in the present case, so you should leave this option blank.
liyuanhe211 发表于 Post on 2019-12-17 20:40:52
I couldn't understand what you want to mean by "when i choose this method gaussian the fitting set parameter". Please explain, and please also provide some background to your question.

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