mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-24 13:23:40 +01:00
Merge branch 'master' into QUEST5
This commit is contained in:
commit
cbe8631b5f
@ -95,16 +95,15 @@ draft: false
|
||||
}
|
||||
async function loadFiles() {
|
||||
processingIndicator.isActive = true
|
||||
var chks = []
|
||||
var data = await loadAllData()
|
||||
window.defaultDats = []
|
||||
for (const sub of Object.values(data)) {
|
||||
for (const doi of uniq(sub.map(d => (d.DOI == null ? "" : d.DOI.string)))) {
|
||||
const subdoi = sub.filter(d => (d.DOI == null ? "" : d.DOI.string) === doi)
|
||||
for (const doi of new Set(sub.map(d => d.DOI))) {
|
||||
const subdoi = sub.filter(d => (d.DOI == null ? "" : d.DOI) === doi)
|
||||
for (mol of uniq(subdoi.map(d => d.molecule))) {
|
||||
const submol = subdoi.filter(d => d.molecule === mol)
|
||||
const source = submol.find((d) => {
|
||||
if ((d.DOI == null ? "" : d.DOI.string) === "10.1021/acs.jctc.8b01205") {
|
||||
if ((d.DOI == null ? "" : d.DOI) === "10.1021/acs.jctc.8b01205") {
|
||||
return d.method.name === "CASPT2" && d.method.basis === "aug-cc-pVDZ"
|
||||
} else {
|
||||
return d.method.isTBE
|
||||
@ -120,7 +119,7 @@ draft: false
|
||||
|
||||
window.defaultDats = window.defaultDats.concat(sub)
|
||||
}
|
||||
await doiCache.addRange(Array.from(new Set(window.defaultDats.filter(d => d.DOI !== null).map(d => d.DOI.string))))
|
||||
await doiCache.addRange(Array.from(new Set(window.defaultDats.filter(d => d.DOI !== null).map(d => d.DOI))))
|
||||
window.defaultDats = window.defaultDats.sort((datfa, datfb) => {
|
||||
const DOIa = datfa.DOI
|
||||
const DOIb = datfb.DOI
|
||||
@ -134,8 +133,8 @@ draft: false
|
||||
return -1
|
||||
}
|
||||
else {
|
||||
const puba = doiCache.get(DOIa.string).format('data', { format: 'object' })[0]
|
||||
const pubb = doiCache.get(DOIb.string).format('data', { format: 'object' })[0]
|
||||
const puba = doiCache.get(DOIa).format('data', { format: 'object' })[0]
|
||||
const pubb = doiCache.get(DOIb).format('data', { format: 'object' })[0]
|
||||
return pubUtils.getIssuedDate(puba) - pubUtils.getIssuedDate(pubb)
|
||||
}
|
||||
})
|
||||
@ -189,8 +188,7 @@ draft: false
|
||||
if (!isLast) {
|
||||
await reloadSelect(afters.prop("name"))
|
||||
}
|
||||
const fillArray = ["molecule"]
|
||||
if (fillArray.includes(afters.prop("name"))) {
|
||||
if (afters.prop("name") ==="molecule"){
|
||||
selectSelectAll(afters.first())
|
||||
}
|
||||
}
|
||||
@ -291,13 +289,14 @@ draft: false
|
||||
case "basis":
|
||||
return data.method.basis
|
||||
case "DOI":
|
||||
return data.DOI === null ? "" : data.DOI.string
|
||||
return data.DOI === null ? "" : data.DOI
|
||||
default:
|
||||
return data[name]
|
||||
break;
|
||||
}
|
||||
}
|
||||
async function reloadStat() {
|
||||
const publis = await publiDB.loadAsync()
|
||||
processingIndicator.isActive = true
|
||||
var stb = $("#stat_table > tbody")
|
||||
$("#graph_div").empty()
|
||||
@ -306,10 +305,12 @@ draft: false
|
||||
var sdatdic = new Map()
|
||||
for (const d of window.filtData) {
|
||||
const key = JSON.stringify(d.method)
|
||||
const doi = (d.DOI == null ? "" : d.DOI)
|
||||
const SetName = publis.findSetNameFromDOI(doi,true)
|
||||
if (!(sdatdic.has(key))) {
|
||||
sdatdic.set(key, new Map())
|
||||
}
|
||||
const myT1s = T1ref.get(d.DOI == null ? "" : d.DOI.string).get(d.molecule)
|
||||
const myT1s = T1ref.get(SetName).get(d.molecule)
|
||||
for (const exc of d.excitations) {
|
||||
var allowT1 = false
|
||||
const T1Key = JSON.stringify((exc.initial, exc.final))
|
||||
@ -322,7 +323,7 @@ draft: false
|
||||
allowT1 = true
|
||||
}
|
||||
}
|
||||
const key2 = JSON.stringify([d.molecule, exc.initial, exc.final, exc.cVertExcitationKind])
|
||||
const key2 = JSON.stringify([d.molecule, exc.initial, exc.final, exc.VertExcitationKind])
|
||||
const keydic = sdatdic.get(key)
|
||||
if ((!exc.isUnsafe || window.filterParams.unsafe) && ((exc.type & window.filterParams.exType) !== 0) && ((exc.VertExcitationKind & window.filterParams.exVertKind) !== 0) && allowT1) {
|
||||
if (!(keydic.has(key2))) {
|
||||
@ -406,6 +407,7 @@ draft: false
|
||||
}
|
||||
}
|
||||
doiCache.clear()
|
||||
const publis = await publiDB.loadAsync()
|
||||
processingIndicator.isActive = true
|
||||
window.filtData = window.dats
|
||||
getAllSelect().each(function () {
|
||||
@ -420,14 +422,15 @@ draft: false
|
||||
})
|
||||
})
|
||||
window.T1ref = new Map()
|
||||
var dois = new Set(window.filtData.map((d) => d.DOI === null ? "" : d.DOI.string))
|
||||
var dois = new Set(window.filtData.map((d) => d.DOI === null ? "" : d.DOI))
|
||||
var mols = new Set(window.filtData.map((d) => d.molecule))
|
||||
await window.doiCache.addRange(dois)
|
||||
for (const doi of dois) {
|
||||
window.T1ref.set(doi, new Map())
|
||||
const setName = publis.findSetNameFromDOI(doi,true)
|
||||
window.T1ref.set(setName, new Map())
|
||||
for (const mol of mols) {
|
||||
window.T1ref.get(doi).set(mol, new Map())
|
||||
var TBESortdat = window.dats.filter(d => (d.DOI === null ? "" : d.DOI.string) === doi && d.molecule === mol).sort((d1, d2) => {
|
||||
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) => {
|
||||
if (d1.method.isTBE && !d2.method.isTBE) {
|
||||
return -1
|
||||
} else if (!d1.method.isTBE && d2.method.isTBE) {
|
||||
@ -445,13 +448,13 @@ draft: false
|
||||
})
|
||||
if (TBESortdat.length > 0 && TBESortdat[0].method.isTBE) {
|
||||
for (const exc of TBESortdat[0].excitations) {
|
||||
window.T1ref.get(doi).get(mol).set(JSON.stringify((exc.initial, exc.final)), exc.T1)
|
||||
window.T1ref.get(setName).get(mol).set(JSON.stringify((exc.initial, exc.final)), exc.T1)
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
$(sel_ref).empty()
|
||||
for (const el of uniq(window.filtData.map(d => [d.method, (d.DOI === null ? null : d.DOI.string)]))) {
|
||||
for (const el of uniq(window.filtData.map(d => [d.method, (d.DOI === null ? null : d.DOI)]))) {
|
||||
op = $("<option/>", {
|
||||
value: JSON.stringify(el)
|
||||
}).text(el[0])
|
||||
@ -466,12 +469,11 @@ draft: false
|
||||
var data = $("#data")
|
||||
$(data).empty();
|
||||
if (window.filtData.length > 0) {
|
||||
var publis = await publiDB.loadAsync()
|
||||
var PreviousSetName = undefined
|
||||
var CurrentsetName = undefined
|
||||
for (const doi of doiCache.keys()) {
|
||||
paperdata = window.filtData.filter((d) => {
|
||||
return (d.DOI === null ? "" : d.DOI.string) == doi
|
||||
return (d.DOI === null ? "" : d.DOI) == doi
|
||||
})
|
||||
var methods = uniq(paperdata.map(d => d.method))
|
||||
const sortedMethods = methods.sort((a, b) => {
|
||||
@ -512,8 +514,10 @@ draft: false
|
||||
adjustSticky();
|
||||
datadic = new Map()
|
||||
for (const dat of paperdata) {
|
||||
const doi = (dat.DOI == null ? "" : dat.DOI)
|
||||
const setName = publis.findSetNameFromDOI(doi,true)
|
||||
const key1 = dat.molecule;
|
||||
const myT1s = T1ref.get(dat.DOI == null ? "" : dat.DOI.string).get(dat.molecule)
|
||||
const myT1s = T1ref.get(setName).get(dat.molecule)
|
||||
if (!datadic.has(key1)) {
|
||||
datadic.set(key1, new Map())
|
||||
}
|
||||
@ -611,8 +615,6 @@ draft: false
|
||||
async function submitdat() {
|
||||
if (!DebugMode.Enabled) {
|
||||
window.onbeforeunload = () => { return ''; }
|
||||
window.onbeforeunload = () => { return ''; }
|
||||
window.onbeforeunload = () => { return ''; }
|
||||
}
|
||||
await reloadContent();
|
||||
}
|
||||
@ -630,7 +632,7 @@ draft: false
|
||||
On this page you can compare multiple dataset and have some statistics to evaluate method accuracy (All fields marked
|
||||
with a red asterisk (<span style="color: red;">*</span>) are mandatory).
|
||||
</p>
|
||||
<form id="form_dat" action="javascript:submitdat()" method="post">
|
||||
<form id="form_dat" action="javascript:submitdat()">
|
||||
<fieldset class="main">
|
||||
<fieldset>
|
||||
<legend>Import custom files</legend>
|
||||
|
@ -20,7 +20,7 @@ draft: false
|
||||
window.onload = async function () {
|
||||
var div = document.getElementById("publis_div")
|
||||
const Cite = require("citation-js")
|
||||
const sdois = uniq(Object.values(await loadAllData()).flat().filter(d => d.DOI !== null).map(d => d.DOI.string))
|
||||
const sdois = uniq(Object.values(await loadAllData()).flat().filter(d => d.DOI !== null).map(d => d.DOI))
|
||||
const spubliscite = await Cite.async(sdois)
|
||||
const uospublis = spubliscite.format('data', { format: 'object' })
|
||||
const spublis = uospublis.sort((puba, pubb) => pubUtils.getIssuedDate(puba) - pubUtils.getIssuedDate(pubb))
|
||||
|
@ -245,7 +245,7 @@ When the debug flag is used instead of `data/` the root of output directory is `
|
||||
# code : codename,[version]
|
||||
# method : method,[basis]
|
||||
# geom : method,[basis]
|
||||
# DOI : DOI,[isSupporting]
|
||||
# DOI : DOI
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
@ -255,6 +255,6 @@ When the debug flag is used instead of `data/` the root of output directory is `
|
||||
|
||||
When each value are number spin value are integer symmetry and excitation type are standard LaTeX
|
||||
|
||||
isSupporting and isUnsafe are boolean corrresponded to `JavaScript` boolean values `true` or `false`
|
||||
isUnsafe is boolean corrresponded to `JavaScript` boolean values `true` or `false`
|
||||
|
||||
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(FC),aug-cc-pVDZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(FC),aug-cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(FC),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(Full),aug-cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CC3,6-31+G(d)
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CCSDR(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CCSDT-3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CCSDT,6-31+G(d)
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CIS(D),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Q-Chem
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CC3(FC),6-31+G(d)
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CC3(FC),aug-cc-pVDZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CC3(FC),aug-cc-pVQZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CC3(FC),aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CC3(Full),aug-cc-pVQZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CCSDR(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CCSDT-3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Gaussian
|
||||
# method : CIS(D),aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : ORCA
|
||||
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(FC),aug-cc-pVDZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(FC),aug-cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(FC),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(FC),d-aug-cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(Full),aug-cc-pV5Z
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(Full),aug-cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(Full),d-aug-cc-pV5Z
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(Full),d-aug-cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CC3,6-31+G(d)
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CCSDR(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CCSDT-3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CCSDTQ,6-31+G(d)
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CCSDTQ,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CCSDT,6-31+G(d)
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CIS(D),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Q-Chem
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CC3(FC),6-31+G(d)
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CC3(FC),aug-cc-pVDZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CC3(FC),aug-cc-pVQZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CC3(FC),aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CC3(Full),aug-cc-pVQZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CCSDR(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CCSDT-3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Gaussian
|
||||
# method : CIS(D),aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : ORCA
|
||||
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : RO-CC3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||
# DOI : 10.1021/acs.jctc.0c00227
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : RO-CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||
# DOI : 10.1021/acs.jctc.0c00227
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : TBE(FC),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||
# DOI : 10.1021/acs.jctc.0c00227
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : U-CC3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||
# DOI : 10.1021/acs.jctc.0c00227
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : U-CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||
# DOI : 10.1021/acs.jctc.0c00227
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(FC),aug-cc-pVDZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(FC),aug-cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(FC),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(FC),d-aug-cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(FC),d-aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(FC),t-aug-cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(Full),aug-cc-pV5Z
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(Full),aug-cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(Full),d-aug-cc-pV5Z
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(Full),d-aug-cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(Full),t-aug-cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CC3,6-31+G(d)
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CCSDR(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CCSDT-3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CCSDTQ,6-31+G(d)
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CCSDT,6-31+G(d)
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CIS(D),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : RO-CC3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||
# DOI : 10.1021/acs.jctc.0c00227
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : RO-CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||
# DOI : 10.1021/acs.jctc.0c00227
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : TBE(FC),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||
# DOI : 10.1021/acs.jctc.0c00227
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : U-CC3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||
# DOI : 10.1021/acs.jctc.0c00227
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : U-CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||
# DOI : 10.1021/acs.jctc.0c00227
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : RO-CC3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||
# DOI : 10.1021/acs.jctc.0c00227
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : RO-CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||
# DOI : 10.1021/acs.jctc.0c00227
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : TBE(FC),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||
# DOI : 10.1021/acs.jctc.0c00227
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : U-CC3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||
# DOI : 10.1021/acs.jctc.0c00227
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : U-CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||
# DOI : 10.1021/acs.jctc.0c00227
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Q-Chem
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
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Reference in New Issue
Block a user