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cclib / cclib-data Public

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Pull requests: cclib/cclib-data

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Pull requests list

chore(deps): update pre-commit hook zizmorcore/zizmor-pre-commit to v1.16.1 dependencies pre-commit

#247 opened Oct 24, 2025 by renovate bot

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1 task

QChem: ALMO-CIS excited state calculation QChem regression

#230 opened Jul 6, 2025 by berquist • Draft

ORCA: singly-excited state calculation with over 1000 MOs ORCA regression

#229 opened Jul 5, 2025 by berquist • Draft

Gaussian: linear molecule with stars for rotational constant Gaussian regression

#223 opened Jun 9, 2025 by berquist • Draft

Gaussian: constrained geometry optimization + frequencies Gaussian regression

#217 opened Jun 5, 2025 by berquist

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problem file for issue 1009-overlap bug GAMESS

#177 opened Sep 29, 2023 by amandadumi

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