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#1 2018-10-01 06:18:38

I_was_a_baby
Member
Registered: 2017-09-11
Posts: 28

A Verification to One of Limitations of DFT

By I_was_a_baby
2018.10.1

In the article written by Yang Weitao (DOI: 10.1126/science.1158722), there are several spectacular errors that can be characterized and understood through binding curves, the perspective of fractional charges and fractional spins. As shown in the paper, the binding curves of H2+ computed by B3LYP and LDA are compared with the curve by HF. For verifying other DFT methods, some of them have been applied.

A_Verification_to_One_of_Limitations_of_DFT.pdf

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#2 2018-10-01 11:23:39

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 143
Website

Re: A Verification to One of Limitations of DFT

nice work

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