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Fix DQC density values #4

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KarimAED opened this issue Apr 25, 2024 · 0 comments
Open

Fix DQC density values #4

KarimAED opened this issue Apr 25, 2024 · 0 comments

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@KarimAED
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KarimAED commented Apr 25, 2024 •
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The density values given by an LDA calculation of DQC for atoms up to atomic number 36 and most grids disagree with those given by PySCF. The relevant test is found here.

How large a task this is is still unclear.
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