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Get type from CASPT2 if set is QUEST2

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This commit is contained in:
Mickaël Véril 2020-03-31 14:28:45 +02:00
parent 0dc9adaa76
commit c742aa9b4f
1 changed files with 10 additions and 4 deletions
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14
content/multipledataset.html
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@ -106,10 +106,16 @@ draft: false
const subdoi = sub.filter(d => d.DOI.string === doi) const subdoi = sub.filter(d => d.DOI.string === doi)
for (mol of uniq(subdoi.map(d => d.molecule))) { for (mol of uniq(subdoi.map(d => d.molecule))) {
const submol = subdoi.filter(d => d.molecule === mol) const submol = subdoi.filter(d => d.molecule === mol)
const TBE = submol.find((d) => d.method.isTBE) const source = submol.find((d) => {
if (TBE !== undefined) { if (d.DOI.string==="10.1021/acs.jctc.8b01205") {
for (dat of submol.filter((d) => d !== TBE)) { return d.method.name==="CASPT2" && d.method.basis==="aug-cc-pVDZ"
dat.CopyExcitationsTypeFrom(TBE) } else {
return d.method.isTBE
}
})
if (source !== undefined) {
for (dat of submol.filter((d) => d !== source)) {
dat.CopyExcitationsTypeFrom(source)
} }
} }
} }