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Research Data for: Size-consistency-corrected multireference configuration interaction provides highly accurate molecular excitation energies

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Zenodo2026-08-10 更新2026-08-13 收录
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Research Data accompanying the manuscript: "Size-consistency-corrected multireference configuration interaction provides highly accurate molecular excitation energies" Content (names of files and directories in bold) Separate tgz archives are provided for the 41 molecules studied. The folder for each molecule contains singlet: state-averaged CASSCF and singlet MR-CISD calculation triplet: state-averaged CASSCF and triplet MR-CISD calculation xs-casscf: state-averaged XS-CASSCF[0.0, 0.5] calculation xs-casscf-05: state-averaged XS-CASSCF[0.0, 0.5] calculation analysis: summary of the results obtained xs-casscf-trip, xs-casscf-05-trip: only in cases where triplets were run as a separate job The repository also contains an archive json.tgz with json files with the results for the individual molecules along with QUESTDB references.

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2026-08-10
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