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grimme-lab
multicharge
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Analytical charge Hessian contractions
- #71
#71
Merged
awvwgk
merged 7 commits into
grimme-lab:main
grimme-lab/multicharge:main
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Growl1234:hess
Growl1234/multicharge:hess
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Oct 26, 2026
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Analytical charge Hessian contractions
#71
awvwgk
merged 7 commits into
grimme-lab:main
grimme-lab/multicharge:main
from
Growl1234:hess
Growl1234/multicharge:hess
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Commits
Commits on Oct 21, 2026
Update mctc-lib
Growl1234
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d225055
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Fix nonlocal charge-width response in molecular EEQBC
Growl1234
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3f5368f
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Add molecular weighted charge Hessians for EEQ and EEQBC
Growl1234
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042fb9f
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Fix nonlocal and self-image width response in periodic EEQBC
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77aa875
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Add fixed-cell periodic EEQ and EEQBC weighted charge Hessians
Growl1234
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581ff97
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Preserve translation indices when selecting periodic self images
Growl1234
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01a9378
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OpenMP optimization
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b5e90ed
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