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Known Issues #7

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shenoynikhil opened this issue Oct 3, 2023 · 2 comments
Closed
2 tasks done

Known Issues #7

shenoynikhil opened this issue Oct 3, 2023 · 2 comments

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@shenoynikhil
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shenoynikhil commented Oct 3, 2023 •
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Some known issues

  • Hydrogens are not loaded by default in QMUgs
  • Spice forces are negative of dft_total_gradient
@shenoynikhil shenoynikhil changed the title Issues Known Issues Oct 3, 2023
@FNTwin
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FNTwin commented Oct 16, 2023

Hydrogens are not loaded by default in QMUgs

We should check if the energy calculated in QMUGS is with or without hydrogens

@shenoynikhil
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#8 resolves both the issues.

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@shenoynikhil @FNTwin