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Get type from CASPT2 if set is QUEST2
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@ -106,10 +106,16 @@ draft: false
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const subdoi = sub.filter(d => d.DOI.string === doi)
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for (mol of uniq(subdoi.map(d => d.molecule))) {
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const submol = subdoi.filter(d => d.molecule === mol)
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const TBE = submol.find((d) => d.method.isTBE)
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if (TBE !== undefined) {
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for (dat of submol.filter((d) => d !== TBE)) {
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dat.CopyExcitationsTypeFrom(TBE)
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const source = submol.find((d) => {
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if (d.DOI.string==="10.1021/acs.jctc.8b01205") {
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return d.method.name==="CASPT2" && d.method.basis==="aug-cc-pVDZ"
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} else {
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return d.method.isTBE
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}
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})
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if (source !== undefined) {
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for (dat of submol.filter((d) => d !== source)) {
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dat.CopyExcitationsTypeFrom(source)
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}
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}
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}
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