mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-03 18:06:06 +02:00
Merge branch 'master' into QUEST5
This commit is contained in:
commit
1102cc1b89
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@ -98,12 +98,12 @@ draft: false
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||||||
var data = await loadAllData()
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var data = await loadAllData()
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||||||
window.defaultDats = []
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window.defaultDats = []
|
||||||
for (const sub of Object.values(data)) {
|
for (const sub of Object.values(data)) {
|
||||||
for (const doi of new Set(sub.map(d => d.DOI))) {
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for (const article of new Set(sub.map(d => d.article))) {
|
||||||
const subdoi = sub.filter(d => (d.DOI == null ? "" : d.DOI) === doi)
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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))) {
|
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 submol = subdoi.filter(d => d.molecule === mol)
|
||||||
const source = submol.find((d) => {
|
const source = submol.find((d) => {
|
||||||
if ((d.DOI == null ? "" : d.DOI) === "10.1021/acs.jctc.8b01205") {
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if ((d.article == null ? "" : d.article) === "10.1021/acs.jctc.8b01205") {
|
||||||
return d.method.name === "CASPT2" && d.method.basis === "aug-cc-pVDZ"
|
return d.method.name === "CASPT2" && d.method.basis === "aug-cc-pVDZ"
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||||||
} else {
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} else {
|
||||||
return d.method.isTBE
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return d.method.isTBE
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||||||
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@ -119,23 +119,26 @@ draft: false
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||||||
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||||||
window.defaultDats = window.defaultDats.concat(sub)
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window.defaultDats = window.defaultDats.concat(sub)
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||||||
}
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}
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||||||
await doiCache.addRange(Array.from(new Set(window.defaultDats.filter(d => d.DOI !== null).map(d => d.DOI))))
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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) => {
|
window.defaultDats = window.defaultDats.sort((datfa, datfb) => {
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||||||
const DOIa = datfa.DOI
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const articleA = datfa.article
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||||||
const DOIb = datfb.DOI
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const articleB = datfb.article
|
||||||
if (DOIa == null && DOIb == null) {
|
const artArr = [articleA,articleB]
|
||||||
|
if (artArr.every(art=>!doiCache.has(art))) {
|
||||||
return 0
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return 0
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||||||
}
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}
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||||||
else if (DOIa == null) {
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else if (!doiCache.has(articleA)) {
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||||||
return 1
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return 1
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||||||
}
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}
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||||||
else if (DOIb == null) {
|
else if (!doiCache.has(articleB)) {
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||||||
return -1
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return -1
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||||||
}
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}
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||||||
else {
|
else {
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||||||
const puba = doiCache.get(DOIa).format('data', { format: 'object' })[0]
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const dateArr = artArr.map((art)=>{
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||||||
const pubb = doiCache.get(DOIb).format('data', { format: 'object' })[0]
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const pub = doiCache.get(art).format('data', { format: 'object' })[0]
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||||||
return pubUtils.getIssuedDate(puba) - pubUtils.getIssuedDate(pubb)
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return pubUtils.getIssuedDate(pub)
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||||||
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})
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||||||
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return dateArr[0] - dateArr[1]
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||||||
}
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}
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||||||
})
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})
|
||||||
processingIndicator.isActive = false
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processingIndicator.isActive = false
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||||||
|
|
@ -152,7 +155,7 @@ draft: false
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||||||
}
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}
|
||||||
}
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}
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||||||
}
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}
|
||||||
reloadSelect("DOI")
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reloadSelect("article")
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||||||
}
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}
|
||||||
async function clearSelect(BeforeName = null) {
|
async function clearSelect(BeforeName = null) {
|
||||||
var selects = ((BeforeName == null) ? getAllSelect() : getAllSelectAfter(BeforeName, true))
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var selects = ((BeforeName == null) ? getAllSelect() : getAllSelectAfter(BeforeName, true))
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||||||
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@ -195,7 +198,7 @@ draft: false
|
||||||
function getAllVals(select) {
|
function getAllVals(select) {
|
||||||
var baseval = $(select).val()
|
var baseval = $(select).val()
|
||||||
switch (select.name) {
|
switch (select.name) {
|
||||||
case "DOI":
|
case "article":
|
||||||
vals=baseval.reduce((accumulator,currentValue)=>accumulator.concat(JSON.parse(currentValue)),[])
|
vals=baseval.reduce((accumulator,currentValue)=>accumulator.concat(JSON.parse(currentValue)),[])
|
||||||
return vals
|
return vals
|
||||||
break;
|
break;
|
||||||
|
|
@ -220,7 +223,7 @@ draft: false
|
||||||
})
|
})
|
||||||
}).map((d) => getSelectValue(d, name)))
|
}).map((d) => getSelectValue(d, name)))
|
||||||
const publis = await (async () => {
|
const publis = await (async () => {
|
||||||
if (name === "DOI") {
|
if (name === "article") {
|
||||||
const publis = await publiDB.loadAsync()
|
const publis = await publiDB.loadAsync()
|
||||||
return publis
|
return publis
|
||||||
}
|
}
|
||||||
|
|
@ -228,7 +231,7 @@ draft: false
|
||||||
return undefined
|
return undefined
|
||||||
}
|
}
|
||||||
})()
|
})()
|
||||||
if (name === "DOI") {
|
if (name === "article") {
|
||||||
let newvals = []
|
let newvals = []
|
||||||
for (const val of vals) {
|
for (const val of vals) {
|
||||||
if (val==="") {
|
if (val==="") {
|
||||||
|
|
@ -248,7 +251,7 @@ draft: false
|
||||||
}
|
}
|
||||||
textSelctor = function (value) {
|
textSelctor = function (value) {
|
||||||
switch (name) {
|
switch (name) {
|
||||||
case "DOI":
|
case "article":
|
||||||
setname = publis.findNameFromSet(value, true)
|
setname = publis.findNameFromSet(value, true)
|
||||||
return setname === null ? value.toString() : setname
|
return setname === null ? value.toString() : setname
|
||||||
break;
|
break;
|
||||||
|
|
@ -288,8 +291,8 @@ draft: false
|
||||||
break;
|
break;
|
||||||
case "basis":
|
case "basis":
|
||||||
return data.method.basis
|
return data.method.basis
|
||||||
case "DOI":
|
case "article":
|
||||||
return data.DOI === null ? "" : data.DOI
|
return data.article === null ? "" : data.article
|
||||||
default:
|
default:
|
||||||
return data[name]
|
return data[name]
|
||||||
break;
|
break;
|
||||||
|
|
@ -305,8 +308,8 @@ draft: false
|
||||||
var sdatdic = new Map()
|
var sdatdic = new Map()
|
||||||
for (const d of window.filtData) {
|
for (const d of window.filtData) {
|
||||||
const key = JSON.stringify(d.method)
|
const key = JSON.stringify(d.method)
|
||||||
const doi = (d.DOI == null ? "" : d.DOI)
|
const article = (d.article == null ? "" : d.article)
|
||||||
const SetName = publis.findSetNameFromDOI(doi,true)
|
const SetName = publis.findSetNameFromArticle(article,true)
|
||||||
if (!(sdatdic.has(key))) {
|
if (!(sdatdic.has(key))) {
|
||||||
sdatdic.set(key, new Map())
|
sdatdic.set(key, new Map())
|
||||||
}
|
}
|
||||||
|
|
@ -422,15 +425,15 @@ draft: false
|
||||||
})
|
})
|
||||||
})
|
})
|
||||||
window.T1ref = new Map()
|
window.T1ref = new Map()
|
||||||
var dois = new Set(window.filtData.map((d) => d.DOI === null ? "" : d.DOI))
|
var articles = new Set(window.filtData.map((d) => d.article === null ? "" : d.article))
|
||||||
var mols = new Set(window.filtData.map((d) => d.molecule))
|
var mols = new Set(window.filtData.map((d) => d.molecule))
|
||||||
await window.doiCache.addRange(dois)
|
await window.doiCache.tryAddRange(articles)
|
||||||
for (const doi of dois) {
|
for (const article of articles) {
|
||||||
const setName = publis.findSetNameFromDOI(doi,true)
|
const setName = publis.findSetNameFromArticle(article,true)
|
||||||
window.T1ref.set(setName, new Map())
|
window.T1ref.set(setName, new Map())
|
||||||
for (const mol of mols) {
|
for (const mol of mols) {
|
||||||
window.T1ref.get(setName).set(mol, new Map())
|
window.T1ref.get(setName).set(mol, new Map())
|
||||||
var TBESortdat = window.dats.filter(d => (d.DOI === null ? "" : d.DOI) === doi && d.molecule === mol).sort((d1, d2) => {
|
var TBESortdat = window.dats.filter(d => (d.article === null ? "" : d.article) === article && d.molecule === mol).sort((d1, d2) => {
|
||||||
if (d1.method.isTBE && !d2.method.isTBE) {
|
if (d1.method.isTBE && !d2.method.isTBE) {
|
||||||
return -1
|
return -1
|
||||||
} else if (!d1.method.isTBE && d2.method.isTBE) {
|
} else if (!d1.method.isTBE && d2.method.isTBE) {
|
||||||
|
|
@ -454,7 +457,7 @@ draft: false
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
$(sel_ref).empty()
|
$(sel_ref).empty()
|
||||||
for (const el of uniq(window.filtData.map(d => [d.method, (d.DOI === null ? null : d.DOI)]))) {
|
for (const el of uniq(window.filtData.map(d => [d.method, (d.article === null ? null : d.article)]))) {
|
||||||
op = $("<option/>", {
|
op = $("<option/>", {
|
||||||
value: JSON.stringify(el)
|
value: JSON.stringify(el)
|
||||||
}).text(el[0])
|
}).text(el[0])
|
||||||
|
|
@ -471,9 +474,9 @@ draft: false
|
||||||
if (window.filtData.length > 0) {
|
if (window.filtData.length > 0) {
|
||||||
var PreviousSetName = undefined
|
var PreviousSetName = undefined
|
||||||
var CurrentsetName = undefined
|
var CurrentsetName = undefined
|
||||||
for (const doi of doiCache.keys()) {
|
for (const article of articles) {
|
||||||
paperdata = window.filtData.filter((d) => {
|
paperdata = window.filtData.filter((d) => {
|
||||||
return (d.DOI === null ? "" : d.DOI) == doi
|
return (d.article === null ? "" : d.article) == article
|
||||||
})
|
})
|
||||||
var methods = uniq(paperdata.map(d => d.method))
|
var methods = uniq(paperdata.map(d => d.method))
|
||||||
const sortedMethods = methods.sort((a, b) => {
|
const sortedMethods = methods.sort((a, b) => {
|
||||||
|
|
@ -496,12 +499,12 @@ draft: false
|
||||||
}
|
}
|
||||||
})
|
})
|
||||||
var div = $('<div/>').appendTo(data)
|
var div = $('<div/>').appendTo(data)
|
||||||
CurrentsetName = publis.findSetNameFromDOI(doi, true)
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CurrentsetName = publis.findSetNameFromArticle(article, true)
|
||||||
if (PreviousSetName !== CurrentsetName) {
|
if (PreviousSetName !== CurrentsetName) {
|
||||||
$("<h1/>").text(CurrentsetName).appendTo(div)
|
$("<h1/>").text(CurrentsetName).appendTo(div)
|
||||||
}
|
}
|
||||||
if (doi!=="") {
|
if (doiCache.has(article)) {
|
||||||
const doiDat = doiCache.get(doi).format('data', { format: 'object' })[0]
|
const doiDat = doiCache.get(article).format('data', { format: 'object' })[0]
|
||||||
$("<h2/>").append($("<a>",{href:doiDat.URL,target:"_blank"}).text(doiDat.title)).appendTo(div)
|
$("<h2/>").append($("<a>",{href:doiDat.URL,target:"_blank"}).text(doiDat.title)).appendTo(div)
|
||||||
}
|
}
|
||||||
var table = $("<table/>").addClass("datatable").appendTo(div)
|
var table = $("<table/>").addClass("datatable").appendTo(div)
|
||||||
|
|
@ -514,8 +517,8 @@ draft: false
|
||||||
adjustSticky();
|
adjustSticky();
|
||||||
datadic = new Map()
|
datadic = new Map()
|
||||||
for (const dat of paperdata) {
|
for (const dat of paperdata) {
|
||||||
const doi = (dat.DOI == null ? "" : dat.DOI)
|
const article = (dat.article == null ? "" : dat.article)
|
||||||
const setName = publis.findSetNameFromDOI(doi,true)
|
const setName = publis.findSetNameFromArticle(article,true)
|
||||||
const key1 = dat.molecule;
|
const key1 = dat.molecule;
|
||||||
const myT1s = T1ref.get(setName).get(dat.molecule)
|
const myT1s = T1ref.get(setName).get(dat.molecule)
|
||||||
if (!datadic.has(key1)) {
|
if (!datadic.has(key1)) {
|
||||||
|
|
@ -659,7 +662,7 @@ draft: false
|
||||||
<div style="display: inline-block;">
|
<div style="display: inline-block;">
|
||||||
<label for="DOI_select" class="required">Sets</label>
|
<label for="DOI_select" class="required">Sets</label>
|
||||||
<button class="SelectAll" type="button" onclick="selectSelectAll_click(event)">Select all</button>
|
<button class="SelectAll" type="button" onclick="selectSelectAll_click(event)">Select all</button>
|
||||||
<select multiple id="DOI_select" required name="DOI" onchange="reloadNextSelect(event)"></select>
|
<select multiple id="DOI_select" required name="article" onchange="reloadNextSelect(event)"></select>
|
||||||
</div>
|
</div>
|
||||||
<div style="display:inline-block">
|
<div style="display:inline-block">
|
||||||
<label for="mol_select" class="required">Molecules</label>
|
<label for="mol_select" class="required">Molecules</label>
|
||||||
|
|
|
||||||
|
|
@ -23,14 +23,14 @@ draft: false
|
||||||
processingIndicator.isActive = true
|
processingIndicator.isActive = true
|
||||||
var div = document.getElementById("publis_div")
|
var div = document.getElementById("publis_div")
|
||||||
const Cite = require("citation-js")
|
const Cite = require("citation-js")
|
||||||
const sdois = uniq(Object.values(await loadAllData()).flat().filter(d => d.DOI !== null).map(d => d.DOI))
|
const sarticles = uniq(Object.values(await loadAllData()).flat().filter(d => d.article !== null).map(d => d.article))
|
||||||
const spubliscite = await Cite.async(sdois)
|
const spubliscite = await Cite.async(sarticles)
|
||||||
const uospublis = spubliscite.format('data', { format: 'object' })
|
const uospublis = spubliscite.format('data', { format: 'object' })
|
||||||
const spublis = uospublis.sort((puba, pubb) => pubUtils.getIssuedDate(puba) - pubUtils.getIssuedDate(pubb))
|
const spublis = uospublis.sort((puba, pubb) => pubUtils.getIssuedDate(puba) - pubUtils.getIssuedDate(pubb))
|
||||||
var myDB = await publiDB.loadAsync()
|
var myDB = await publiDB.loadAsync()
|
||||||
for (const publi of spublis) {
|
for (const publi of spublis) {
|
||||||
var art = await createPubliUI(publi, true, true)
|
var art = await createPubliUI(publi, true, true)
|
||||||
var setName = myDB.findSetNameFromDOI(publi.DOI, true)
|
var setName = myDB.findSetNameFromArticle(publi.DOI, true)
|
||||||
setsSec = $('#publis_sets')
|
setsSec = $('#publis_sets')
|
||||||
var mySetSec = setsSec.find(`section.publiSet[data-setName="${setName}"]`)
|
var mySetSec = setsSec.find(`section.publiSet[data-setName="${setName}"]`)
|
||||||
if (mySetSec.length === 0) {
|
if (mySetSec.length === 0) {
|
||||||
|
|
|
||||||
|
|
@ -66,7 +66,7 @@ If the program crach of if the result is not correct please:
|
||||||
\newcommand{\CCSDTQP}{CCSDTQP}
|
\newcommand{\CCSDTQP}{CCSDTQP}
|
||||||
\newcommand{\CI}{CI}
|
\newcommand{\CI}{CI}
|
||||||
\newcommand{\sCI}{sCI}
|
\newcommand{\sCI}{sCI}
|
||||||
\newcommand{\exCI}{exFCI}
|
\newcommand{\exCI}{FCI}
|
||||||
\newcommand{\FCI}{FCI}
|
\newcommand{\FCI}{FCI}
|
||||||
|
|
||||||
|
|
||||||
|
|
|
||||||
|
|
@ -23,21 +23,21 @@
|
||||||
Molecule & Transition & \multicolumn{2}{c}{Reference} & \multicolumn{2}{c}{Correction} & \multicolumnc{TBE} \\
|
Molecule & Transition & \multicolumn{2}{c}{Reference} & \multicolumn{2}{c}{Correction} & \multicolumnc{TBE} \\
|
||||||
& & Level R/SB & $\Delta E_\text{R/SB}$
|
& & Level R/SB & $\Delta E_\text{R/SB}$
|
||||||
& Level C/LB & $\Delta E_\text{C/LB} - \Delta E_\text{C/SB}$ &\\
|
& Level C/LB & $\Delta E_\text{C/LB} - \Delta E_\text{C/SB}$ &\\
|
||||||
Acrolein & $1\,^1A^\prime \ra 3\,^1A^\prime$ & exFCI/6-31+G(d) & 8.00 & CC3/AVTZ & -0.13 & 7.87 \\
|
Acrolein & $1\,^1A^\prime \ra 3\,^1A^\prime$ & FCI/6-31+G(d) & 8.00 & CC3/AVTZ & -0.13 & 7.87 \\
|
||||||
Benzene & $1\,^1A_{1g} \ra 1\,^1E_{2g}$ & exFCI/6-31+G(d) & 8.40 & CC3/AVTZ & -0.12 & 8.28 \\
|
Benzene & $1\,^1A_{1g} \ra 1\,^1E_{2g}$ & FCI/6-31+G(d) & 8.40 & CC3/AVTZ & -0.12 & 8.28 \\
|
||||||
& $1\,^1A_{1g} \ra 2\,^1A_{1g}$ & XMS-CASPT2/AVQZ & 10.54 & \cdash & \cdash & 10.54 \\
|
& $1\,^1A_{1g} \ra 2\,^1A_{1g}$ & XMS-CASPT2/AVQZ & 10.54 & \cdash & \cdash & 10.54 \\
|
||||||
Beryllium & $1\,^1S \ra 1\,^1D$ & Ref.~\onlinecite{Galvez_2002} & 7.06 & \cdash & \cdash & 7.06 \\
|
Beryllium & $1\,^1S \ra 1\,^1D$ & Ref.~\onlinecite{Galvez_2002} & 7.06 & \cdash & \cdash & 7.06 \\
|
||||||
Butadiene & $1\,^1A_g \ra 2\,^1A_g$ & exFCI/AVDZ & 6.51 & CC3/AVQZ & -0.01 & 6.50 \\
|
Butadiene & $1\,^1A_g \ra 2\,^1A_g$ & FCI/AVDZ & 6.51 & CC3/AVQZ & -0.01 & 6.50 \\
|
||||||
Carbon dimer & $1\,^1\Sigma_g^+ \ra 1\,^1\Delta_g$ & exFCI/AVQZ & 2.06 & \cdash & \cdash & 2.06 \\
|
Carbon dimer & $1\,^1\Sigma_g^+ \ra 1\,^1\Delta_g$ & FCI/AVQZ & 2.06 & \cdash & \cdash & 2.06 \\
|
||||||
& $1\,^1\Sigma_g^+ \ra 2\,^1\Sigma_g^+$ & exFCI/AVQZ & 2.40 & \cdash & \cdash & 2.40 \\
|
& $1\,^1\Sigma_g^+ \ra 2\,^1\Sigma_g^+$ & FCI/AVQZ & 2.40 & \cdash & \cdash & 2.40 \\
|
||||||
Carbon trimer & $1\,^1\Sigma_g^+ \ra 1\,^1\Delta_g$ & exFCI/AVQZ & 5.23 & \cdash & \cdash & 5.23 \\
|
Carbon trimer & $1\,^1\Sigma_g^+ \ra 1\,^1\Delta_g$ & FCI/AVQZ & 5.23 & \cdash & \cdash & 5.23 \\
|
||||||
& $1\,^1\Sigma_g^+ \ra 2\,^1\Sigma_g^+$ & exFCI/AVQZ & 5.86 & \cdash & \cdash & 5.86 \\
|
& $1\,^1\Sigma_g^+ \ra 2\,^1\Sigma_g^+$ & FCI/AVQZ & 5.86 & \cdash & \cdash & 5.86 \\
|
||||||
Ethylene & $1\,^1A_g \ra 2\,^1A_g$ & exFCI/AVTZ & 12.92 & CC3/AVQZ & -0.36 & 12.56 \\
|
Ethylene & $1\,^1A_g \ra 2\,^1A_g$ & FCI/AVTZ & 12.92 & CC3/AVQZ & -0.36 & 12.56 \\
|
||||||
Formaldehyde & $1\,^1A_1 \ra 3\,^1A_1$ & exFCI/AVTZ & 10.35 & CC3/AVQZ & -0.01 & 10.34 \\
|
Formaldehyde & $1\,^1A_1 \ra 3\,^1A_1$ & FCI/AVTZ & 10.35 & CC3/AVQZ & -0.01 & 10.34 \\
|
||||||
Glyoxal & $1\,^1A_g \ra 2\,^1A_g$ & exFCI/AVDZ & 5.48 & CC3/AVQZ & +0.06 & 5.54 \\
|
Glyoxal & $1\,^1A_g \ra 2\,^1A_g$ & FCI/AVDZ & 5.48 & CC3/AVQZ & +0.06 & 5.54 \\
|
||||||
Hexatriene & $1\,^1A_g \ra 2\,^1A_g$ & CC3/AVDZ & 5.77 & PC-NEVPT2/AVQZ & -0.02 & 5.75 \\
|
Hexatriene & $1\,^1A_g \ra 2\,^1A_g$ & CC3/AVDZ & 5.77 & PC-NEVPT2/AVQZ & -0.02 & 5.75 \\
|
||||||
Nitrosomethane & $1\,^1A^\prime \ra 2\,^1A^\prime$ & exFCI/AVTZ & 4.76 & CC3/AVQZ & -0.02 & 4.74 \\
|
Nitrosomethane & $1\,^1A^\prime \ra 2\,^1A^\prime$ & FCI/AVTZ & 4.76 & CC3/AVQZ & -0.02 & 4.74 \\
|
||||||
Nitroxyl & $1\,^1A^\prime \ra 2\,^1A^\prime$ & exFCI/AVQZ & 4.32 & \cdash & \cdash & 4.32 \\
|
Nitroxyl & $1\,^1A^\prime \ra 2\,^1A^\prime$ & FCI/AVQZ & 4.32 & \cdash & \cdash & 4.32 \\
|
||||||
Pyrazine & $1\,^1A_g \ra 2\,^1A_g$ & PC-NEVPT2/AVQZ & 8.04 & \cdash & \cdash & 8.04 \\
|
Pyrazine & $1\,^1A_g \ra 2\,^1A_g$ & PC-NEVPT2/AVQZ & 8.04 & \cdash & \cdash & 8.04 \\
|
||||||
& $1\,^1A_g \ra 3\,^1A_g$ & CC3/AVTZ & 8.69 & PC-NEVPT2/AVQZ & +0.00 & 8.69 \\
|
& $1\,^1A_g \ra 3\,^1A_g$ & CC3/AVTZ & 8.69 & PC-NEVPT2/AVQZ & +0.00 & 8.69 \\
|
||||||
Tetrazine & $1\,^1A_g \ra 2\,^1A_g$ & PC-NEVPT2/AVQZ & 4.60 & \cdash & \cdash & 4.60 \\
|
Tetrazine & $1\,^1A_g \ra 2\,^1A_g$ & PC-NEVPT2/AVQZ & 4.60 & \cdash & \cdash & 4.60 \\
|
||||||
|
|
|
||||||
|
|
@ -29,7 +29,7 @@
|
||||||
Molecule & Transition & Method & \multicolumn{4}{c}{Basis set} & \multicolumn{1}{c}{Lit.} \\
|
Molecule & Transition & Method & \multicolumn{4}{c}{Basis set} & \multicolumn{1}{c}{Lit.} \\
|
||||||
& & &\multicolumn{1}{c}{6-31+G(d)}& \multicolumn{1}{c}{\AVDZ}& \multicolumn{1}{c}{\AVTZ}& \multicolumn{1}{c}{\AVQZ} &\\
|
& & &\multicolumn{1}{c}{6-31+G(d)}& \multicolumn{1}{c}{\AVDZ}& \multicolumn{1}{c}{\AVTZ}& \multicolumn{1}{c}{\AVQZ} &\\
|
||||||
Acrolein & $1\,^1A^\prime \ra 3\,^1A^\prime$
|
Acrolein & $1\,^1A^\prime \ra 3\,^1A^\prime$
|
||||||
& exFCI & 8.00(3) & & & & 8.16$^a$ \\
|
& FCI & 8.00(3) & & & & 8.16$^a$ \\
|
||||||
& $\pi,\pi \ra \pis,\pis$
|
& $\pi,\pi \ra \pis,\pis$
|
||||||
& CC3($\%T_1$)& 8.21(73\%) & 8.11(75\%) & 8.08(75\%) & & \\
|
& CC3($\%T_1$)& 8.21(73\%) & 8.11(75\%) & 8.08(75\%) & & \\
|
||||||
& & CASPT2 & 7.93 & 7.93 & 7.85 & 7.84 & \\
|
& & CASPT2 & 7.93 & 7.93 & 7.85 & 7.84 & \\
|
||||||
|
|
@ -39,7 +39,7 @@
|
||||||
& & SC-NEVPT2 & 8.08 & 8.09 & 8.01 & 8.00 & \\
|
& & SC-NEVPT2 & 8.08 & 8.09 & 8.01 & 8.00 & \\
|
||||||
\\
|
\\
|
||||||
Benzene & $1\,^1A_{1g} \ra 1\,^1E_{2g}$
|
Benzene & $1\,^1A_{1g} \ra 1\,^1E_{2g}$
|
||||||
& exFCI & 8.40(3) & & & & 8.41$^b$ \\
|
& FCI & 8.40(3) & & & & 8.41$^b$ \\
|
||||||
& $\pi,\pi \ra \pis,\pis$
|
& $\pi,\pi \ra \pis,\pis$
|
||||||
& CCSDT & 8.42 & 8.38 & & & \\
|
& CCSDT & 8.42 & 8.38 & & & \\
|
||||||
& & CC3($\%T_1$)& 8.50(72\%) & 8.44(72\%) & 8.38(73\%) & & \\
|
& & CC3($\%T_1$)& 8.50(72\%) & 8.44(72\%) & 8.38(73\%) & & \\
|
||||||
|
|
@ -56,7 +56,7 @@
|
||||||
& & SC-NEVPT2 & 10.63 & 10.48 & 10.38 & 10.36 & \\
|
& & SC-NEVPT2 & 10.63 & 10.48 & 10.38 & 10.36 & \\
|
||||||
\\
|
\\
|
||||||
Beryllium & $1\,^1S \ra 1\,^1D$
|
Beryllium & $1\,^1S \ra 1\,^1D$
|
||||||
& exFCI & 8.04(0) & 7.22(0) & 7.15(0) & 7.11(0) & 7.06$^d$ \\
|
& FCI & 8.04(0) & 7.22(0) & 7.15(0) & 7.11(0) & 7.06$^d$ \\
|
||||||
& $2s,2s \ra 2p,2p$
|
& $2s,2s \ra 2p,2p$
|
||||||
& CCSDTQ & 8.04 & 7.23 & 7.15 & 7.11 & \\
|
& CCSDTQ & 8.04 & 7.23 & 7.15 & 7.11 & \\
|
||||||
& & CCSDT & 8.04 & 7.22 & 7.15 & 7.11 & \\
|
& & CCSDT & 8.04 & 7.22 & 7.15 & 7.11 & \\
|
||||||
|
|
@ -65,7 +65,7 @@
|
||||||
& & NEVPT2 & 8.01 & 7.20 & 7.11 & 7.10 & \\
|
& & NEVPT2 & 8.01 & 7.20 & 7.11 & 7.10 & \\
|
||||||
\\
|
\\
|
||||||
Butadiene & $1\,^1A_g \ra 2\,^1A_g$
|
Butadiene & $1\,^1A_g \ra 2\,^1A_g$
|
||||||
& exFCI & 6.55(3) & 6.51(12) & & & 6.55$^e$, 6.39$^f$, 6.58$^g$ \\
|
& FCI & 6.55(3) & 6.51(12) & & & 6.55$^e$, 6.39$^f$, 6.58$^g$ \\
|
||||||
& $\pi,\pi \ra \pi,\pi$
|
& $\pi,\pi \ra \pi,\pi$
|
||||||
& CCSDT & 6.63 & 6.59 & & & \\
|
& CCSDT & 6.63 & 6.59 & & & \\
|
||||||
& & CC3($\%T_1$)& 6.73(74\%) & 6.68(76\%) & 6.67(75\%) & 6.67(75\%) & \\
|
& & CC3($\%T_1$)& 6.73(74\%) & 6.68(76\%) & 6.67(75\%) & 6.67(75\%) & \\
|
||||||
|
|
@ -74,7 +74,7 @@
|
||||||
& & SC-NEVPT2 & 6.83 & 6.82 & 6.78 & 6.78 & \\
|
& & SC-NEVPT2 & 6.83 & 6.82 & 6.78 & 6.78 & \\
|
||||||
\\
|
\\
|
||||||
Carbon dimer & $1\,^1\Sigma_g^+ \ra 1\,^1\Delta_g$
|
Carbon dimer & $1\,^1\Sigma_g^+ \ra 1\,^1\Delta_g$
|
||||||
& exFCI & 2.29(0) & 2.21(0) & 2.09(0) & 2.06(0) & 2.11$^h$ \\
|
& FCI & 2.29(0) & 2.21(0) & 2.09(0) & 2.06(0) & 2.11$^h$ \\
|
||||||
& $\pi,\pi \ra \si,\si$
|
& $\pi,\pi \ra \si,\si$
|
||||||
& CCSDTQP & 2.29 & 2.21 & & & \\
|
& CCSDTQP & 2.29 & 2.21 & & & \\
|
||||||
& & CCSDTQ & 2.32 & 2.24 & 2.13 & & \\
|
& & CCSDTQ & 2.32 & 2.24 & 2.13 & & \\
|
||||||
|
|
@ -85,7 +85,7 @@
|
||||||
& & SC-NEVPT2 & 2.35 & 2.28 & 2.14 & 2.11 & \\
|
& & SC-NEVPT2 & 2.35 & 2.28 & 2.14 & 2.11 & \\
|
||||||
\\
|
\\
|
||||||
& $1\,^1\Sigma_g^+ \ra 2\,^1\Sigma_g^+$
|
& $1\,^1\Sigma_g^+ \ra 2\,^1\Sigma_g^+$
|
||||||
& exFCI & 2.51(0) & 2.50(0) & 2.42(0) & 2.40(0) & 2.43$^h$, 2.46$^i$ \\
|
& FCI & 2.51(0) & 2.50(0) & 2.42(0) & 2.40(0) & 2.43$^h$, 2.46$^i$ \\
|
||||||
& $\pi,\pi \ra \si,\si$
|
& $\pi,\pi \ra \si,\si$
|
||||||
& CCSDTQP & 2.51 & 2.50 & & & \\
|
& CCSDTQP & 2.51 & 2.50 & & & \\
|
||||||
& & CCSDTQ & 2.52 & 2.52 & 2.45 & & \\
|
& & CCSDTQ & 2.52 & 2.52 & 2.45 & & \\
|
||||||
|
|
@ -96,7 +96,7 @@
|
||||||
& & SC-NEVPT2 & 2.58 & 2.60 & 2.48 & 2.44 & \\
|
& & SC-NEVPT2 & 2.58 & 2.60 & 2.48 & 2.44 & \\
|
||||||
\\
|
\\
|
||||||
Carbon trimer & $1\,^1\Sigma_g^+ \ra 1\,^1\Delta_g$
|
Carbon trimer & $1\,^1\Sigma_g^+ \ra 1\,^1\Delta_g$
|
||||||
& exFCI & 5.27(1) & 5.21(0) & 5.22(4) & 5.23(5) & \\
|
& FCI & 5.27(1) & 5.21(0) & 5.22(4) & 5.23(5) & \\
|
||||||
& $\pi,\pi \ra \si,\si$
|
& $\pi,\pi \ra \si,\si$
|
||||||
& CCSDTQ & 5.35 & 5.31 & & & \\
|
& CCSDTQ & 5.35 & 5.31 & & & \\
|
||||||
& & CCSDT & 5.85 & 5.82 & 5.90 & 5.92 & \\
|
& & CCSDT & 5.85 & 5.82 & 5.90 & 5.92 & \\
|
||||||
|
|
@ -106,7 +106,7 @@
|
||||||
& & SC-NEVPT2 & 5.21 & 5.19 & 5.21 & 5.22 & \\
|
& & SC-NEVPT2 & 5.21 & 5.19 & 5.21 & 5.22 & \\
|
||||||
\\
|
\\
|
||||||
& $1\,^1\Sigma_g^+ \ra 2\,^1\Sigma_g^+$
|
& $1\,^1\Sigma_g^+ \ra 2\,^1\Sigma_g^+$
|
||||||
& exFCI & 5.93(1) & 5.88(0) & 5.91(2) & 5.86(1) & \\
|
& FCI & 5.93(1) & 5.88(0) & 5.91(2) & 5.86(1) & \\
|
||||||
& $\pi,\pi \ra \si,\si$
|
& $\pi,\pi \ra \si,\si$
|
||||||
& CCSDTQ & 6.02 & 6.00 & & & \\
|
& CCSDTQ & 6.02 & 6.00 & & & \\
|
||||||
& & CCSDT & 6.52 & 6.49 & 6.57 & 6.58 & \\
|
& & CCSDT & 6.52 & 6.49 & 6.57 & 6.58 & \\
|
||||||
|
|
@ -116,7 +116,7 @@
|
||||||
& & SC-NEVPT2 & 5.98 & 5.97 & 5.99 & 6.00 & \\
|
& & SC-NEVPT2 & 5.98 & 5.97 & 5.99 & 6.00 & \\
|
||||||
\\
|
\\
|
||||||
Ethylene & $1\,^1A_g \ra 2\,^1A_g$
|
Ethylene & $1\,^1A_g \ra 2\,^1A_g$
|
||||||
& exFCI & 13.38(6) & 13.07(1) & 12.92(6) & & 12.15$^j$ \\
|
& FCI & 13.38(6) & 13.07(1) & 12.92(6) & & 12.15$^j$ \\
|
||||||
& $\pi,\pi \ra \pis,\pis$
|
& $\pi,\pi \ra \pis,\pis$
|
||||||
& CCSDTQP & 13.39 & & & & \\
|
& CCSDTQP & 13.39 & & & & \\
|
||||||
& & CCSDTQ & 13.39 & 13.07 & & & \\
|
& & CCSDTQ & 13.39 & 13.07 & & & \\
|
||||||
|
|
@ -129,7 +129,7 @@
|
||||||
& & SC-NEVPT2 & 13.57 & 13.33 & 13.26 & 13.26 & \\
|
& & SC-NEVPT2 & 13.57 & 13.33 & 13.26 & 13.26 & \\
|
||||||
\\
|
\\
|
||||||
Formaldehyde & $1\,^1A_1 \ra 3\,^1A_1$
|
Formaldehyde & $1\,^1A_1 \ra 3\,^1A_1$
|
||||||
& exFCI & 10.86(1) & 10.45(1) & 10.35(3) & & 9.82$^c$ \\
|
& FCI & 10.86(1) & 10.45(1) & 10.35(3) & & 9.82$^c$ \\
|
||||||
& $n,n \ra \pis,\pis$
|
& $n,n \ra \pis,\pis$
|
||||||
& CCSDTQP & 10.86 & & & & \\
|
& CCSDTQP & 10.86 & & & & \\
|
||||||
& & CCSDTQ & 10.87 & 10.44 & & & \\
|
& & CCSDTQ & 10.87 & 10.44 & & & \\
|
||||||
|
|
@ -142,7 +142,7 @@
|
||||||
& & SC-NEVPT2 & 10.87 & 10.40 & 10.30 & 10.29 & \\
|
& & SC-NEVPT2 & 10.87 & 10.40 & 10.30 & 10.29 & \\
|
||||||
\\
|
\\
|
||||||
Glyoxal & $1\,^1A_g \ra 2\,^1A_g$
|
Glyoxal & $1\,^1A_g \ra 2\,^1A_g$
|
||||||
& exFCI & 5.60(1) & 5.48(0) & & & 5.66$^k$ \\
|
& FCI & 5.60(1) & 5.48(0) & & & 5.66$^k$ \\
|
||||||
& $n,n \ra \pis,\pis$
|
& $n,n \ra \pis,\pis$
|
||||||
& CCSDT & 6.24 & 6.22 & 6.35 & & \\
|
& CCSDT & 6.24 & 6.22 & 6.35 & & \\
|
||||||
& & CC3($\%T_1$)& 6.74(0\%) & 6.70(1\%) & 6.76(1\%) & 6.76(1\%) & \\
|
& & CC3($\%T_1$)& 6.74(0\%) & 6.70(1\%) & 6.76(1\%) & 6.76(1\%) & \\
|
||||||
|
|
@ -159,7 +159,7 @@
|
||||||
& & SC-NEVPT2 & 5.70 & 5.69 & 5.67 & 5.67 & \\
|
& & SC-NEVPT2 & 5.70 & 5.69 & 5.67 & 5.67 & \\
|
||||||
\\
|
\\
|
||||||
Nitrosomethane & $1\,^1A^\prime \ra 2\,^1A^\prime$
|
Nitrosomethane & $1\,^1A^\prime \ra 2\,^1A^\prime$
|
||||||
& exFCI & 4.86(1) & 4.84(2) & 4.76(4) & & 4.72$^l$ \\
|
& FCI & 4.86(1) & 4.84(2) & 4.76(4) & & 4.72$^l$ \\
|
||||||
& $n,n \ra \pis,\pis$
|
& $n,n \ra \pis,\pis$
|
||||||
& CCSDT & 5.26 & 5.26 & 5.29 & & \\
|
& CCSDT & 5.26 & 5.26 & 5.29 & & \\
|
||||||
& & CC3($\%T_1$)& 5.73(2\%) & 5.75(4\%) & 5.76(3\%) & 5.74(2\%) & \\
|
& & CC3($\%T_1$)& 5.73(2\%) & 5.75(4\%) & 5.76(3\%) & 5.74(2\%) & \\
|
||||||
|
|
@ -168,7 +168,7 @@
|
||||||
& & SC-NEVPT2 & 4.94 & 4.90 & 4.81 & 4.80 & \\
|
& & SC-NEVPT2 & 4.94 & 4.90 & 4.81 & 4.80 & \\
|
||||||
\\
|
\\
|
||||||
Nitroxyl & $1\,^1A^\prime \ra 2\,^1A^\prime$
|
Nitroxyl & $1\,^1A^\prime \ra 2\,^1A^\prime$
|
||||||
& exFCI & 4.51(0) & 4.40(1) & 4.33(0) & 4.32(0) & \\
|
& FCI & 4.51(0) & 4.40(1) & 4.33(0) & 4.32(0) & \\
|
||||||
& $n,n \ra \pis,\pis$
|
& $n,n \ra \pis,\pis$
|
||||||
& CCSDTQP & 4.51 & & & & \\
|
& CCSDTQP & 4.51 & & & & \\
|
||||||
& & CCSDTQ & 4.54 & 4.42 & & & \\
|
& & CCSDTQ & 4.54 & 4.42 & & & \\
|
||||||
|
|
|
||||||
|
|
@ -10,7 +10,7 @@
|
||||||
\newcommand{\CCSDTQP}{CCSDTQP}
|
\newcommand{\CCSDTQP}{CCSDTQP}
|
||||||
\newcommand{\CI}{CI}
|
\newcommand{\CI}{CI}
|
||||||
\newcommand{\sCI}{sCI}
|
\newcommand{\sCI}{sCI}
|
||||||
\newcommand{\exCI}{exFCI}
|
\newcommand{\exCI}{FCI}
|
||||||
\newcommand{\FCI}{FCI}
|
\newcommand{\FCI}{FCI}
|
||||||
|
|
||||||
% basis
|
% basis
|
||||||
|
|
|
||||||
|
|
@ -10,7 +10,7 @@
|
||||||
\newcommand{\CCSDTQP}{CCSDTQP}
|
\newcommand{\CCSDTQP}{CCSDTQP}
|
||||||
\newcommand{\CI}{CI}
|
\newcommand{\CI}{CI}
|
||||||
\newcommand{\sCI}{sCI}
|
\newcommand{\sCI}{sCI}
|
||||||
\newcommand{\exCI}{exFCI}
|
\newcommand{\exCI}{FCI}
|
||||||
\newcommand{\FCI}{FCI}
|
\newcommand{\FCI}{FCI}
|
||||||
|
|
||||||
% basis
|
% basis
|
||||||
|
|
|
||||||
|
|
@ -14,7 +14,7 @@
|
||||||
\newcommand{\CCSDTQ}{CCSDTQ}
|
\newcommand{\CCSDTQ}{CCSDTQ}
|
||||||
\newcommand{\CI}{CI}
|
\newcommand{\CI}{CI}
|
||||||
\newcommand{\sCI}{sCI}
|
\newcommand{\sCI}{sCI}
|
||||||
\newcommand{\exCI}{exFCI}
|
\newcommand{\exCI}{FCI}
|
||||||
\newcommand{\FCI}{FCI}
|
\newcommand{\FCI}{FCI}
|
||||||
|
|
||||||
\newcommand{\Pop}{6-31+G(d)}
|
\newcommand{\Pop}{6-31+G(d)}
|
||||||
|
|
|
||||||
|
|
@ -15,7 +15,7 @@
|
||||||
\newcommand{\CCSDTQ}{CCSDTQ}
|
\newcommand{\CCSDTQ}{CCSDTQ}
|
||||||
\newcommand{\CI}{CI}
|
\newcommand{\CI}{CI}
|
||||||
\newcommand{\sCI}{sCI}
|
\newcommand{\sCI}{sCI}
|
||||||
\newcommand{\exCI}{exFCI}
|
\newcommand{\exCI}{FCI}
|
||||||
\newcommand{\FCI}{FCI}
|
\newcommand{\FCI}{FCI}
|
||||||
|
|
||||||
\newcommand{\Pop}{6-31+G(d)}
|
\newcommand{\Pop}{6-31+G(d)}
|
||||||
|
|
|
||||||
|
|
@ -39,7 +39,7 @@
|
||||||
|
|
||||||
\begin{tabular}
|
\begin{tabular}
|
||||||
& &{\Pop} & {\AVDZ} & {\AVTZ} & {\AVQZ} & {\AVQZ} & {\AVQZ} & {\ACVQZ}& {\AVPZ}\\
|
& &{\Pop} & {\AVDZ} & {\AVTZ} & {\AVQZ} & {\AVQZ} & {\AVQZ} & {\ACVQZ}& {\AVPZ}\\
|
||||||
& &CC3(FC) & CC3(FC) & CC3(FC) & CC3(FC) & CC3(SC) & CC3(Full) & CC3(Full) & CC3(FC) \\
|
& &CC3 & CC3 & CC3 & CC3 & CC3(SC) & CC3(Full) & CC3(Full) & CC3 \\
|
||||||
Carbonylfluoride& $^1A_2$ &7.33 &7.34 &7.31 &7.31 & &7.29 &7.28 &7.31\\
|
Carbonylfluoride& $^1A_2$ &7.33 &7.34 &7.31 &7.31 & &7.29 &7.28 &7.31\\
|
||||||
& $^3A_2$ &7.03 &7.05 &7.03 &7.03 & &7.01 &7.00 &7.04\\
|
& $^3A_2$ &7.03 &7.05 &7.03 &7.03 & &7.01 &7.00 &7.04\\
|
||||||
\ce{CCl2} & $^1B_1$ &2.71 &2.69 &2.61 &2.60 &2.59 &2.57 &2.57 &2.59\\
|
\ce{CCl2} & $^1B_1$ &2.71 &2.69 &2.61 &2.60 &2.59 &2.57 &2.57 &2.59\\
|
||||||
|
|
|
||||||
|
|
@ -10,7 +10,7 @@
|
||||||
\newcommand{\CCSDTQP}{CCSDTQP}
|
\newcommand{\CCSDTQP}{CCSDTQP}
|
||||||
\newcommand{\CI}{CI}
|
\newcommand{\CI}{CI}
|
||||||
\newcommand{\sCI}{sCI}
|
\newcommand{\sCI}{sCI}
|
||||||
\newcommand{\exCI}{exFCI}
|
\newcommand{\exCI}{FCI}
|
||||||
\newcommand{\FCI}{FCI}
|
\newcommand{\FCI}{FCI}
|
||||||
|
|
||||||
% basis
|
% basis
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : CC2,aug-cc-pVTZ
|
# method : CC2,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -1,12 +0,0 @@
|
||||||
# Molecule : Acetaldehyde
|
|
||||||
# Comment :
|
|
||||||
# code : Dalton
|
|
||||||
# method : CC3(FC),aug-cc-pVDZ
|
|
||||||
# geom : CC3,aug-cc-pVTZ
|
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
||||||
1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false
|
|
||||||
1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false
|
|
||||||
|
|
@ -1,12 +0,0 @@
|
||||||
# Molecule : Acetaldehyde
|
|
||||||
# Comment :
|
|
||||||
# code : Dalton
|
|
||||||
# method : CC3(FC),aug-cc-pVTZ
|
|
||||||
# geom : CC3,aug-cc-pVTZ
|
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
||||||
1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false
|
|
||||||
1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : Dalton
|
# code : Dalton
|
||||||
# method : CC3(Full),aug-cc-pVQZ
|
# method : CC3(Full),aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code :
|
# code :
|
||||||
# method : CC3,6-31+G(d)
|
# method : CC3,6-31+G(d)
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : Dalton
|
# code : Dalton
|
||||||
# method : CC3,aug-cc-pVDZ
|
# method : CC3,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -1,9 +1,9 @@
|
||||||
# Molecule : Acetaldehyde
|
# Molecule : Acetaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : Dalton
|
# code : Dalton
|
||||||
# method : CC3(FC),aug-cc-pVQZ
|
# method : CC3,aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : Dalton
|
# code : Dalton
|
||||||
# method : CC3,aug-cc-pVTZ
|
# method : CC3,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : CCSDR(3),aug-cc-pVTZ
|
# method : CCSDR(3),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : CCSDT-3,aug-cc-pVTZ
|
# method : CCSDT-3,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code :
|
# code :
|
||||||
# method : CCSDT,6-31+G(d)
|
# method : CCSDT,6-31+G(d)
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : CCSDT,aug-cc-pVDZ
|
# method : CCSDT,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : CCSDT,aug-cc-pVTZ
|
# method : CCSDT,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : CCSD,aug-cc-pVTZ
|
# method : CCSD,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : CIS(D),aug-cc-pVTZ
|
# method : CIS(D),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : CIS(D∞),aug-cc-pVTZ
|
# method : CIS(D∞),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -1,9 +1,9 @@
|
||||||
# Molecule : Acetaldehyde
|
# Molecule : Acetaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVDZ
|
# method : FCI,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
@ -1,9 +1,9 @@
|
||||||
# Molecule : Acetaldehyde
|
# Molecule : Acetaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVTZ
|
# method : FCI,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : STEOM-CCSD,aug-cc-pVTZ
|
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -1,9 +1,9 @@
|
||||||
# Molecule : Acetaldehyde
|
# Molecule : Acetaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : TBE,CBS
|
# method : TBE(Full),CBS
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
@ -1,9 +1,9 @@
|
||||||
# Molecule : Acetaldehyde
|
# Molecule : Acetaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : TBE(FC),aug-cc-pVTZ
|
# method : TBE,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code :
|
# code :
|
||||||
# method : experimental,CBS
|
# method : experimental,CBS
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : Q-Chem
|
# code : Q-Chem
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-CC-pVTZ
|
# geom : CC3,aug-CC-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# article : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : Dalton
|
# code : Dalton
|
||||||
# method : CC2,aug-cc-pVTZ
|
# method : CC2,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-CC-pVTZ
|
# geom : CC3,aug-CC-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# article : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -1,17 +0,0 @@
|
||||||
# Molecule : Acetone
|
|
||||||
# Comment :
|
|
||||||
# code : CFOUR
|
|
||||||
# method : CC3(FC),6-31+G(d)
|
|
||||||
# geom : CC3,aug-CC-pVTZ
|
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
||||||
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.55 _ _ false
|
|
||||||
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.65 _ _ false
|
|
||||||
1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.83 _ _ false
|
|
||||||
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.81 _ _ false
|
|
||||||
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.87 _ _ false
|
|
||||||
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.21 _ _ false
|
|
||||||
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.32 _ _ false
|
|
||||||
|
|
@ -1,17 +0,0 @@
|
||||||
# Molecule : Acetone
|
|
||||||
# Comment :
|
|
||||||
# code : CFOUR
|
|
||||||
# method : CC3(FC),aug-cc-pVDZ
|
|
||||||
# geom : CC3,aug-CC-pVTZ
|
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
||||||
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.50 _ _ false
|
|
||||||
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.31 _ _ false
|
|
||||||
1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.37 _ _ false
|
|
||||||
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.39 _ _ false
|
|
||||||
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.56 _ _ false
|
|
||||||
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.16 _ _ false
|
|
||||||
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.31 _ _ false
|
|
||||||
|
|
@ -1,17 +0,0 @@
|
||||||
# Molecule : Acetone
|
|
||||||
# Comment :
|
|
||||||
# code : CFOUR
|
|
||||||
# method : CC3(FC),aug-cc-pVTZ
|
|
||||||
# geom : CC3,aug-CC-pVTZ
|
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
||||||
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false
|
|
||||||
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.43 _ _ false
|
|
||||||
1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.45 _ _ false
|
|
||||||
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.48 _ _ false
|
|
||||||
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.59 _ _ false
|
|
||||||
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.15 _ _ false
|
|
||||||
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.28 _ _ false
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : CFOUR
|
# code : CFOUR
|
||||||
# method : CC3(Full),aug-cc-pVQZ
|
# method : CC3(Full),aug-cc-pVQZ
|
||||||
# geom : CC3,aug-CC-pVTZ
|
# geom : CC3,aug-CC-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# article : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : CFOUR
|
# code : CFOUR
|
||||||
# method : CC3,6-31+G(d)
|
# method : CC3,6-31+G(d)
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# article : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : CFOUR
|
# code : CFOUR
|
||||||
# method : CC3,aug-cc-pVDZ
|
# method : CC3,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# article : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -1,9 +1,9 @@
|
||||||
# Molecule : Acetone
|
# Molecule : Acetone
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : CFOUR
|
# code : CFOUR
|
||||||
# method : CC3(FC),aug-cc-pVQZ
|
# method : CC3,aug-cc-pVQZ
|
||||||
# geom : CC3,aug-CC-pVTZ
|
# geom : CC3,aug-CC-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# article : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : CFOUR
|
# code : CFOUR
|
||||||
# method : CC3,aug-cc-pVTZ
|
# method : CC3,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# article : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : Dalton
|
# code : Dalton
|
||||||
# method : CCSDR(3),aug-cc-pVTZ
|
# method : CCSDR(3),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-CC-pVTZ
|
# geom : CC3,aug-CC-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# article : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : CFOUR
|
# code : CFOUR
|
||||||
# method : CCSDT-3,aug-cc-pVTZ
|
# method : CCSDT-3,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-CC-pVTZ
|
# geom : CC3,aug-CC-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# article : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : CFOUR
|
# code : CFOUR
|
||||||
# method : CCSDTQ,6-31+G(d)
|
# method : CCSDTQ,6-31+G(d)
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# article : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : CFOUR
|
# code : CFOUR
|
||||||
# method : CCSDT,6-31+G(d)
|
# method : CCSDT,6-31+G(d)
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# article : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : CFOUR
|
# code : CFOUR
|
||||||
# method : CCSDT,aug-cc-pVDZ
|
# method : CCSDT,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# article : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : CFOUR
|
# code : CFOUR
|
||||||
# method : CCSDT,aug-cc-pVTZ
|
# method : CCSDT,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# article : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : Dalton
|
# code : Dalton
|
||||||
# method : CCSD,aug-cc-pVTZ
|
# method : CCSD,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-CC-pVTZ
|
# geom : CC3,aug-CC-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# article : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : Gaussian
|
# code : Gaussian
|
||||||
# method : CIS(D),aug-cc-pVTZ
|
# method : CIS(D),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-CC-pVTZ
|
# geom : CC3,aug-CC-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# article : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code :
|
# code :
|
||||||
# method : FCI,6-31+G(d)
|
# method : FCI,6-31+G(d)
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# article : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : MOLPRO
|
# code : MOLPRO
|
||||||
# method : NEVPT2,aug-cc-pVTZ
|
# method : NEVPT2,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# article : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : ORCA
|
# code : ORCA
|
||||||
# method : STEOM-CCSD,aug-cc-pVTZ
|
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-CC-pVTZ
|
# geom : CC3,aug-CC-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# article : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -1,9 +1,9 @@
|
||||||
# Molecule : Acetone
|
# Molecule : Acetone
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : TBE,CBS
|
# method : TBE(Full),CBS
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# article : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
@ -1,9 +1,9 @@
|
||||||
# Molecule : Acetone
|
# Molecule : Acetone
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : TBE(FC),aug-cc-pVTZ
|
# method : TBE,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# article : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code :
|
# code :
|
||||||
# method : experimental,CBS
|
# method : experimental,CBS
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# article : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : CC2,aug-cc-pVTZ
|
# method : CC2,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -1,15 +0,0 @@
|
||||||
# Molecule : Acetylene
|
|
||||||
# Comment :
|
|
||||||
# code : Dalton
|
|
||||||
# method : CC3(FC),aug-cc-pVDZ
|
|
||||||
# geom : CC3,aug-cc-pVTZ
|
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
||||||
1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.21 _ _ false
|
|
||||||
1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.51 _ _ false
|
|
||||||
1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.48 _ _ false
|
|
||||||
1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.46 _ _ false
|
|
||||||
1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.13 _ _ false
|
|
||||||
|
|
@ -1,15 +0,0 @@
|
||||||
# Molecule : Acetylene
|
|
||||||
# Comment :
|
|
||||||
# code : Dalton
|
|
||||||
# method : CC3(FC),aug-cc-pVTZ
|
|
||||||
# geom : CC3,aug-cc-pVTZ
|
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
||||||
1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false
|
|
||||||
1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.42 _ _ false
|
|
||||||
1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.50 _ _ false
|
|
||||||
1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false
|
|
||||||
1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.07 _ _ false
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : Dalton
|
# code : Dalton
|
||||||
# method : CC3(Full),aug-cc-pV5Z
|
# method : CC3(Full),aug-cc-pV5Z
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : Dalton
|
# code : Dalton
|
||||||
# method : CC3(Full),aug-cc-pVQZ
|
# method : CC3(Full),aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : Dalton
|
# code : Dalton
|
||||||
# method : CC3(Full),d-aug-cc-pV5Z
|
# method : CC3(Full),d-aug-cc-pV5Z
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : Dalton
|
# code : Dalton
|
||||||
# method : CC3(Full),d-aug-cc-pVQZ
|
# method : CC3(Full),d-aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code :
|
# code :
|
||||||
# method : CC3,6-31+G(d)
|
# method : CC3,6-31+G(d)
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : Dalton
|
# code : Dalton
|
||||||
# method : CC3,aug-cc-pVDZ
|
# method : CC3,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -1,9 +1,9 @@
|
||||||
# Molecule : Acetylene
|
# Molecule : Acetylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : Dalton
|
# code : Dalton
|
||||||
# method : CC3(FC),aug-cc-pVQZ
|
# method : CC3,aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : Dalton
|
# code : Dalton
|
||||||
# method : CC3,aug-cc-pVTZ
|
# method : CC3,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -1,9 +1,9 @@
|
||||||
# Molecule : Acetylene
|
# Molecule : Acetylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : Dalton
|
# code : Dalton
|
||||||
# method : CC3(FC),d-aug-cc-pVQZ
|
# method : CC3,d-aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : CCSDR(3),aug-cc-pVTZ
|
# method : CCSDR(3),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : CCSDT-3,aug-cc-pVTZ
|
# method : CCSDT-3,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code :
|
# code :
|
||||||
# method : CCSDTQ,6-31+G(d)
|
# method : CCSDTQ,6-31+G(d)
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : CCSDTQ,aug-cc-pVDZ
|
# method : CCSDTQ,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : CCSDTQ,aug-cc-pVTZ
|
# method : CCSDTQ,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code :
|
# code :
|
||||||
# method : CCSDT,6-31+G(d)
|
# method : CCSDT,6-31+G(d)
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : CCSDT,aug-cc-pVDZ
|
# method : CCSDT,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : CCSDT,aug-cc-pVTZ
|
# method : CCSDT,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : CCSD,aug-cc-pVTZ
|
# method : CCSD,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : CIS(D),aug-cc-pVTZ
|
# method : CIS(D),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : CIS(D∞),aug-cc-pVTZ
|
# method : CIS(D∞),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -1,9 +1,9 @@
|
||||||
# Molecule : Acetylene
|
# Molecule : Acetylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVDZ
|
# method : FCI,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
@ -1,9 +1,9 @@
|
||||||
# Molecule : Acetylene
|
# Molecule : Acetylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVTZ
|
# method : FCI,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : STEOM-CCSD,aug-cc-pVTZ
|
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -1,9 +1,9 @@
|
||||||
# Molecule : Acetylene
|
# Molecule : Acetylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : TBE,CBS
|
# method : TBE(Full),CBS
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
@ -1,9 +1,9 @@
|
||||||
# Molecule : Acetylene
|
# Molecule : Acetylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : TBE(FC),aug-cc-pVTZ
|
# method : TBE,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code :
|
# code :
|
||||||
# method : experimental,CBS
|
# method : experimental,CBS
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# article : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : Q-Chem
|
# code : Q-Chem
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-CC-pVTZ
|
# geom : CC3,aug-CC-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# article : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code :
|
# code :
|
||||||
# method : CASPT2,6-31+G(d)
|
# method : CASPT2,6-31+G(d)
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# article : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code :
|
# code :
|
||||||
# method : CASPT2,aug-cc-pVDZ
|
# method : CASPT2,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# article : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code :
|
# code :
|
||||||
# method : CASPT2,aug-cc-pVQZ
|
# method : CASPT2,aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# article : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code :
|
# code :
|
||||||
# method : CASPT2,aug-cc-pVTZ
|
# method : CASPT2,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# article : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : Dalton
|
# code : Dalton
|
||||||
# method : CC2,aug-cc-pVTZ
|
# method : CC2,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-CC-pVTZ
|
# geom : CC3,aug-CC-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# article : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
|
|
||||||
|
|
@ -1,18 +0,0 @@
|
||||||
# Molecule : Acrolein
|
|
||||||
# Comment :
|
|
||||||
# code : CFOUR
|
|
||||||
# method : CC3(FC),6-31+G(d)
|
|
||||||
# geom : CC3,aug-CC-pVTZ
|
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
||||||
1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false
|
|
||||||
1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.83 _ _ false
|
|
||||||
1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.94 _ _ false
|
|
||||||
1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s) 7.22 _ _ false
|
|
||||||
1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.55 _ _ false
|
|
||||||
1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false
|
|
||||||
1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.25 _ _ false
|
|
||||||
1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.81 _ _ false
|
|
||||||
|
|
@ -1,18 +0,0 @@
|
||||||
# Molecule : Acrolein
|
|
||||||
# Comment :
|
|
||||||
# code : CFOUR
|
|
||||||
# method : CC3(FC),aug-cc-pVDZ
|
|
||||||
# geom : CC3,aug-CC-pVTZ
|
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
||||||
1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.77 _ _ false
|
|
||||||
1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.67 _ _ false
|
|
||||||
1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.75 _ _ false
|
|
||||||
1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s) 6.99 _ _ false
|
|
||||||
1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false
|
|
||||||
1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false
|
|
||||||
1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.22 _ _ false
|
|
||||||
1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.60 _ _ false
|
|
||||||
|
|
@ -1,18 +0,0 @@
|
||||||
# Molecule : Acrolein
|
|
||||||
# Comment :
|
|
||||||
# code : CFOUR
|
|
||||||
# method : CC3(FC),aug-cc-pVTZ
|
|
||||||
# geom : CC3,aug-CC-pVTZ
|
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
||||||
1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.74 _ _ false
|
|
||||||
1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.65 _ _ false
|
|
||||||
1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.75 _ _ false
|
|
||||||
1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s) 7.07 _ _ false
|
|
||||||
1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false
|
|
||||||
1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false
|
|
||||||
1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.19 _ _ false
|
|
||||||
1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.61 _ _ false
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
# code : CFOUR
|
# code : CFOUR
|
||||||
# method : CC3(Full),aug-cc-pVQZ
|
# method : CC3(Full),aug-cc-pVQZ
|
||||||
# geom : CC3,aug-CC-pVTZ
|
# geom : CC3,aug-CC-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# article : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# 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