mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-25 05:43:46 +01:00
Change sets handling
This commit is contained in:
parent
9b17b8c41c
commit
dbd8facf06
@ -22,7 +22,7 @@ draft: false
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<script src="/js/numberRangeChange.js"></script>
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<script src="/js/DebugMode.js"></script>
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<script src="/js/numberUtils.js"></script>
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<script src="/js/PubliDB.js"></script>
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<script src="/js/indexDB.js"></script>
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<script>
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function adjustSticky() {
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const height = $("nav").height()
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@ -98,12 +98,12 @@ draft: false
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var data = await loadAllData()
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window.defaultDats = []
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for (const sub of Object.values(data)) {
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for (const article of new Set(sub.map(d => d.article))) {
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const subdoi = sub.filter(d => (d.article == null ? "" : d.article) === article)
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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 source = submol.find((d) => {
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if ((d.article == null ? "" : d.article) === "10.1021/acs.jctc.8b01205") {
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for (const exSet of uniq(sub.map(d => d.set))) {
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const subset = sub.filter(d => d.set.isSameSet(exSet))
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for (mol of uniq(subset.map(d => d.molecule))) {
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const submol = subset.filter(d => d.molecule === mol)
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const source = submol.find(async (d) => {
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if (await d.set.getDOIAsync() === "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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@ -119,26 +119,16 @@ draft: false
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window.defaultDats = window.defaultDats.concat(sub)
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}
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await doiCache.tryAddRange(Array.from(new Set(window.defaultDats.filter(d => d.article !== null).map(d => d.article))))
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window.defaultDats = window.defaultDats.sort((datfa, datfb) => {
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const articleA = datfa.article
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const articleB = datfb.article
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const artArr = [articleA,articleB]
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if (artArr.every(art=>!doiCache.has(art))) {
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return 0
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}
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else if (!doiCache.has(articleA)) {
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return 1
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}
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else if (!doiCache.has(articleB)) {
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return -1
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window.indexDB = await indexDB.loadAsync()
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window.defaultDats = window.defaultDats.sort((datfA, datfB) => {
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const exSetA = datfA.set
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const exSetB = datfB.set
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if (exSetA.isSameSet(exSetB)) {
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return exSetA.index-exSetB.index
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}
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else {
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const dateArr = artArr.map((art)=>{
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const pub = doiCache.get(art).format('data', { format: 'object' })[0]
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return pubUtils.getIssuedDate(pub)
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})
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return dateArr[0] - dateArr[1]
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setNames = Array.from(window.indexDB.sets.keys())
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return setNames.indexOf(exSetA.name)-setNames.indexOf(exSetB.name)
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}
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})
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processingIndicator.isActive = false
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@ -155,7 +145,7 @@ draft: false
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}
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}
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}
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reloadSelect("article")
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reloadSelect("sets")
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}
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async function clearSelect(BeforeName = null) {
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var selects = ((BeforeName == null) ? getAllSelect() : getAllSelectAfter(BeforeName, true))
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@ -196,15 +186,7 @@ draft: false
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}
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}
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function getAllVals(select) {
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var baseval = $(select).val()
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switch (select.name) {
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case "article":
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vals=baseval.reduce((accumulator,currentValue)=>accumulator.concat(JSON.parse(currentValue)),[])
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return vals
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break;
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default:
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return baseval
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}
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return $(select).val()
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}
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async function reloadSelect(name) {
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clearSelect(name)
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@ -222,39 +204,12 @@ draft: false
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return v.indexOf(getSelectValue(d, k)) !== -1
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})
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}).map((d) => getSelectValue(d, name)))
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const publis = await (async () => {
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if (name === "article") {
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const publis = await publiDB.loadAsync()
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return publis
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}
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else {
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return undefined
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}
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})()
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if (name === "article") {
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let newvals = []
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for (const val of vals) {
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if (val==="") {
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newvals.push([""])
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}
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else {
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for (const set of publis.sets.values()) {
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if (set.includes(val)) {
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if (!newvals.some(v=>JSON.stringify(v)===JSON.stringify(set))) {
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newvals.push(set)
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}
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}
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}
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}
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}
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vals = newvals
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}
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textSelctor = function (value) {
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switch (name) {
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case "article":
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setname = publis.findNameFromSet(value, true)
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return setname === null ? value.toString() : setname
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break;
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case "sets":
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if (value==="") {
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return "Unnamed set"
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}
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case "molecule":
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const mhchemCE = /^\\ce\{(.*)\}$/
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const m = value.match(mhchemCE)
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@ -291,15 +246,16 @@ draft: false
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break;
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case "basis":
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return data.method.basis
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case "article":
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return data.article === null ? "" : data.article
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break;
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case "sets":
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return data.set.name
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break;
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default:
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return data[name]
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break;
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}
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}
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async function reloadStat() {
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const publis = await publiDB.loadAsync()
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processingIndicator.isActive = true
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var stb = $("#stat_table > tbody")
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$("#graph_div").empty()
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@ -308,8 +264,7 @@ draft: false
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var sdatdic = new Map()
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for (const d of window.filtData) {
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const key = JSON.stringify(d.method)
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const article = (d.article == null ? "" : d.article)
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const SetName = publis.findSetNameFromArticle(article,true)
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const SetName = d.set.name
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if (!(sdatdic.has(key))) {
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sdatdic.set(key, new Map())
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}
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@ -409,8 +364,7 @@ draft: false
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max: parseFloat($("#T1max").val())
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}
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}
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doiCache.clear()
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const publis = await publiDB.loadAsync()
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window.doiCache.clear()
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processingIndicator.isActive = true
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window.filtData = window.dats
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getAllSelect().each(function () {
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@ -425,15 +379,15 @@ draft: false
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})
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})
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window.T1ref = new Map()
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var articles = new Set(window.filtData.map((d) => d.article === null ? "" : d.article))
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var exSets = new uniq(window.filtData.map((d) => d.set))
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var mols = new Set(window.filtData.map((d) => d.molecule))
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await window.doiCache.tryAddRange(articles)
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for (const article of articles) {
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const setName = publis.findSetNameFromArticle(article,true)
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for (const exSet of exSets) {
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await doiCache.tryAdd(await exSet.getDOIAsync())
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const setName = exSet.name
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window.T1ref.set(setName, new Map())
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for (const mol of mols) {
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window.T1ref.get(setName).set(mol, new Map())
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var TBESortdat = window.dats.filter(d => (d.article === null ? "" : d.article) === article && d.molecule === mol).sort((d1, d2) => {
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var TBESortdat = window.dats.filter((d)=>exSet.name === d.set.name && d.molecule === mol).sort((d1, d2) => {
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if (d1.method.isTBE && !d2.method.isTBE) {
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return -1
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} else if (!d1.method.isTBE && d2.method.isTBE) {
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@ -457,11 +411,11 @@ draft: false
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}
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}
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$(sel_ref).empty()
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for (const el of uniq(window.filtData.map(d => [d.method, (d.article === null ? null : d.article)]))) {
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for (const me of uniq(window.filtData.map(d => d.method))) {
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op = $("<option/>", {
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value: JSON.stringify(el)
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}).text(el[0])
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if (el[0].name.includes("TBE")) {
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value: JSON.stringify(me)
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}).text(me)
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if (me.name.includes("TBE")) {
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$(sel_ref).prepend(op)
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}
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else {
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@ -474,9 +428,9 @@ draft: false
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if (window.filtData.length > 0) {
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var PreviousSetName = undefined
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var CurrentsetName = undefined
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for (const article of articles) {
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for (const exSet of exSets) {
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paperdata = window.filtData.filter((d) => {
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return (d.article === null ? "" : d.article) == article
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return d.set.name === exSet.name && d.set.index === exSet.index
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})
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var methods = uniq(paperdata.map(d => d.method))
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const sortedMethods = methods.sort((a, b) => {
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@ -499,12 +453,13 @@ draft: false
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}
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})
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var div = $('<div/>').appendTo(data)
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CurrentsetName = publis.findSetNameFromArticle(article, true)
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CurrentsetName = exSet.name
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if (PreviousSetName !== CurrentsetName) {
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$("<h1/>").text(CurrentsetName).appendTo(div)
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}
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if (doiCache.has(article)) {
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const doiDat = doiCache.get(article).format('data', { format: 'object' })[0]
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var doi= await exSet.getDOIAsync()
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if (doiCache.has(doi)) {
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const doiDat = doiCache.get(doi).format('data', { format: 'object' })[0]
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$("<h2/>").append($("<a>",{href:doiDat.URL,target:"_blank"}).text(doiDat.title)).appendTo(div)
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}
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var table = $("<table/>").addClass("datatable").appendTo(div)
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@ -517,8 +472,7 @@ draft: false
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adjustSticky();
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datadic = new Map()
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for (const dat of paperdata) {
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const article = (dat.article == null ? "" : dat.article)
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const setName = publis.findSetNameFromArticle(article,true)
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const setName = dat.set.name
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const key1 = dat.molecule;
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const myT1s = T1ref.get(setName).get(dat.molecule)
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if (!datadic.has(key1)) {
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@ -663,7 +617,7 @@ draft: false
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<div style="display: inline-block;">
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<label for="DOI_select" class="required">Set</label>
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<button class="SelectAll" type="button" onclick="selectSelectAll_click(event)">Select all</button>
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<select multiple id="DOI_select" required name="article" onchange="reloadNextSelect(event)"></select>
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<select multiple id="DOI_select" required name="sets" onchange="reloadNextSelect(event)"></select>
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</div>
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<div style="display:inline-block">
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<label for="mol_select" class="required">Molecule</label>
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@ -16,14 +16,14 @@ draft: false
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<script src="/js/DebugMode.js"></script>
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<script src="/js/createPubliUI.js"></script>
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<script src="/js/processingIndicator.js"></script>
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<script src="/js/PubliDB.js"></script>
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<script src="/js/indexDB.js"></script>
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{{< getDataFilesName >}}
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<script>
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window.onload = async function () {
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processingIndicator.isActive = true
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const setsSec = $('#publis_sets')
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const Cite = require("citation-js")
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var myDB = await publiDB.loadAsync()
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var myDB = await indexDB.loadAsync()
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const sets = myDB.sets
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for (const [setName,publis] of sets) {
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const publiscite = await Cite.async(publis)
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@ -3,7 +3,7 @@
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# code : MRCC
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# method : ADC(2),aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.8b00406
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# set : QUEST#1,0
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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@ -3,7 +3,7 @@
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# code : Q-CHEM
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# method : ADC(2),aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jpclett.9b03652
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# set : QUEST#1,1
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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@ -3,7 +3,7 @@
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# code : MRCC
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# method : ADC(2.5),aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.8b00406
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# set : QUEST#1,0
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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@ -3,7 +3,7 @@
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# code : MRCC
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# method : ADC(3),aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.8b00406
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# set : QUEST#1,0
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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@ -3,7 +3,7 @@
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# code : Q-CHEM
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# method : ADC(3),aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jpclett.9b03652
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# set : QUEST#1,1
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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@ -3,7 +3,7 @@
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# code : MRCC
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# method : CC2,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.8b00406
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# set : QUEST#1,0
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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@ -3,7 +3,7 @@
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# code :
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# method : CC2,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jpclett.9b03652
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# set : QUEST#1,1
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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@ -3,7 +3,7 @@
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# code : Dalton
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# method : CC3(Full),aug-cc-pVQZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.8b00406
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# set : QUEST#1,0
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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@ -3,7 +3,7 @@
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# code :
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# method : CC3,6-31+G(d)
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.8b00406
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# set : QUEST#1,0
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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|
@ -3,7 +3,7 @@
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# code : Dalton
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# method : CC3,aug-cc-pVDZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.8b00406
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# set : QUEST#1,0
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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|
@ -3,7 +3,7 @@
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# code : Dalton
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# method : CC3,aug-cc-pVQZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.8b00406
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# set : QUEST#1,0
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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|
@ -3,7 +3,7 @@
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# code : Dalton
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# method : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.8b00406
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# set : QUEST#1,0
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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@ -3,7 +3,7 @@
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# code :
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# method : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jpclett.9b03652
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# set : QUEST#1,1
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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@ -3,7 +3,7 @@
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# code : MRCC
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# method : CCSDR(3),aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.8b00406
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# set : QUEST#1,0
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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@ -3,7 +3,7 @@
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# code : MRCC
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# method : CCSDT-3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CCSDT,6-31+G(d)
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CCSDT,aug-cc-pVDZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CCSDT,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CIS(D),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CIS(D∞),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : FCI,aug-cc-pVDZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : FCI,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : TBE(Full),CBS
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : TBE,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : experimental,CBS
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Q-Chem
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
# set : QUEST#3,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Q-CHEM
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jpclett.9b03652
|
||||
# set : QUEST#3,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Q-CHEM
|
||||
# method : ADC(2.5),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jpclett.9b03652
|
||||
# set : QUEST#3,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Q-CHEM
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jpclett.9b03652
|
||||
# set : QUEST#3,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
# set : QUEST#3,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jpclett.9b03652
|
||||
# set : QUEST#3,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CC3(Full),aug-cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
# set : QUEST#3,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CC3,6-31+G(d)
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
# set : QUEST#3,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CC3,aug-cc-pVDZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
# set : QUEST#3,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CC3,aug-cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
# set : QUEST#3,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
# set : QUEST#3,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jpclett.9b03652
|
||||
# set : QUEST#3,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CCSDR(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
# set : QUEST#3,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CCSDT-3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
# set : QUEST#3,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CCSDTQ,6-31+G(d)
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
# set : QUEST#3,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CCSDT,6-31+G(d)
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
# set : QUEST#3,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CCSDT,aug-cc-pVDZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
# set : QUEST#3,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CCSDT,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
# set : QUEST#3,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
# set : QUEST#3,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Gaussian
|
||||
# method : CIS(D),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
# set : QUEST#3,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : FCI,6-31+G(d)
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
# set : QUEST#3,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MOLPRO
|
||||
# method : NEVPT2,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
# set : QUEST#3,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : ORCA
|
||||
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
# set : QUEST#3,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : TBE(Full),CBS
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
# set : QUEST#3,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : TBE,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
# set : QUEST#3,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : experimental,CBS
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
# set : QUEST#3,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Q-CHEM
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jpclett.9b03652
|
||||
# set : QUEST#1,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : ADC(2.5),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Q-CHEM
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jpclett.9b03652
|
||||
# set : QUEST#1,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jpclett.9b03652
|
||||
# set : QUEST#1,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(Full),aug-cc-pV5Z
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(Full),aug-cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(Full),d-aug-cc-pV5Z
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(Full),d-aug-cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CC3,6-31+G(d)
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3,aug-cc-pVDZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3,aug-cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jpclett.9b03652
|
||||
# set : QUEST#1,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3,d-aug-cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CCSDR(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CCSDT-3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CCSDTQ,6-31+G(d)
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CCSDTQ,aug-cc-pVDZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CCSDTQ,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CCSDT,6-31+G(d)
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CCSDT,aug-cc-pVDZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CCSDT,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CIS(D),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CIS(D∞),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : FCI,aug-cc-pVDZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : FCI,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : TBE(Full),CBS
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : TBE,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : experimental,CBS
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Q-Chem
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
# set : QUEST#3,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Q-CHEM
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jpclett.9b03652
|
||||
# set : QUEST#3,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Q-CHEM
|
||||
# method : ADC(2.5),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jpclett.9b03652
|
||||
# set : QUEST#3,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Q-CHEM
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jpclett.9b03652
|
||||
# set : QUEST#3,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CASPT2,6-31+G(d)
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b01205
|
||||
# set : QUEST#2,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CASPT2,aug-cc-pVDZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b01205
|
||||
# set : QUEST#2,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CASPT2,aug-cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b01205
|
||||
# set : QUEST#2,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CASPT2,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.8b01205
|
||||
# set : QUEST#2,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
# set : QUEST#3,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jpclett.9b03652
|
||||
# set : QUEST#3,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CC3(Full),aug-cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
# set : QUEST#3,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue
Block a user