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Wrong electrostatic energy for charged systems #27

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marvinfriede opened this issue Dec 2, 2024 · 0 comments · Fixed by #29
Closed

Wrong electrostatic energy for charged systems #27

marvinfriede opened this issue Dec 2, 2024 · 0 comments · Fixed by #29
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See grimme-lab/multicharge#25
@marvinfriede marvinfriede self-assigned this Dec 2, 2024
@marvinfriede marvinfriede added the bug Something isn't working label Dec 2, 2024
@marvinfriede marvinfriede changed the title Wrong electrostatic energy Wrong electrostatic energy for charged systems Dec 2, 2024
@marvinfriede marvinfriede linked a pull request Dec 8, 2024 that will close this issue
Fix: Remove Lagrange multiplier from energy calculation #29
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Fix: Remove Lagrange multiplier from energy calculation tad-mctc/tad-multicharge
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