标题: How to set fitting set parameter? [打印本页] 作者Author: zako 时间: 2019-12-17 20:13 标题: How to set fitting set parameter? 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, 作者Author: liyuanhe211 时间: 2019-12-17 20:40
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.作者Author: zako 时间: 2019-12-17 20:47
I don't understand the fitting set.
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作者Author: sobereva 时间: 2019-12-19 17:05
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.