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The orbital optimization tutorial doesn't actually show an improvement #95

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caleb-johnson opened this issue Oct 29, 2024 · 1 comment
Closed

The orbital optimization tutorial doesn't actually show an improvement #95

caleb-johnson opened this issue Oct 29, 2024 · 1 comment

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@caleb-johnson
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caleb-johnson commented Oct 29, 2024 •
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Although the OO how-to is a bit manufactured (the MO basis is the optimal basis, so we manually rotate out of it), we still don't show an improvement from OO in the notebook. The energy gets worse. Make this notebook show an actual improvement
@caleb-johnson
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Since #94 this isn't an issue.

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