From 9b23fdce66b6ff633732238cc942198b6d9864b9 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Sat, 4 Dec 2021 12:42:13 +0100 Subject: [PATCH] Add QUEST#7 publication --- static/data/index.yaml | 2 + .../10/1021/acs/jpca/1c08524/abstract.html | 1 + .../10/1021/acs/jpca/1c08524/metadata.json | 949 ++++++++++++++++++ .../10/1021/acs/jpca/1c08524/picture.jpeg | Bin 0 -> 44130 bytes 4 files changed, 952 insertions(+) create mode 100644 static/data/publis/10/1021/acs/jpca/1c08524/abstract.html create mode 100644 static/data/publis/10/1021/acs/jpca/1c08524/metadata.json create mode 100644 static/data/publis/10/1021/acs/jpca/1c08524/picture.jpeg diff --git a/static/data/index.yaml b/static/data/index.yaml index 00994a4c..ecc53799 100644 --- a/static/data/index.yaml +++ b/static/data/index.yaml @@ -16,6 +16,8 @@ sets: - 10.1002/wcms.1517 QUEST#6: - 10.1021/acs.jctc.1c00226 + QUEST#7: + - 10.1021/acs.jpca.1c08524 others: - 10.1063/5.0063751 reviews: diff --git a/static/data/publis/10/1021/acs/jpca/1c08524/abstract.html b/static/data/publis/10/1021/acs/jpca/1c08524/abstract.html new file mode 100644 index 00000000..4c7b5ab9 --- /dev/null +++ b/static/data/publis/10/1021/acs/jpca/1c08524/abstract.html @@ -0,0 +1 @@ +Pursuing our efforts to define highly accurate estimates of the relative energies of excited states in organic molecules, we investigate, with coupled-cluster methods including iterative triples (CC3 and CCSDT), the vertical excitation energies of 10 bicyclic molecules (azulene, benzoxadiazole, benzothiadiazole, diketopyrrolopyrrole, furofuran, phthalazine, pyrrolopyrrole, quinoxaline, tetrathiafulvalene, and thienothiophene). In total, we provide aug-cc-pVTZ reference vertical excitation energies for 91 excited states of these relatively large systems. We use these reference values to benchmark various wave function methods, i.e., CIS(D), EOM-MP2, CC2, CCSD, STEOM-CCSD, CCSD(T)(a)*, CCSDR(3), CCSDT-3, ADC(2), ADC(2.5), and ADC(3), as well as some spin-scaled variants of both CC2 and ADC(2). These results are compared to those obtained previously on smaller molecules. It turns out that while the accuracy of some methods is almost unaffected by system size, e.g., CIS(D) and CC3, the performance of others can significantly deteriorate as the systems grow, e.g., EOM-MP2 and CCSD, whereas others, e.g., ADC(2) and CC2, become more accurate for larger derivatives. \ No newline at end of file diff --git a/static/data/publis/10/1021/acs/jpca/1c08524/metadata.json b/static/data/publis/10/1021/acs/jpca/1c08524/metadata.json new file mode 100644 index 00000000..800e6470 --- /dev/null +++ b/static/data/publis/10/1021/acs/jpca/1c08524/metadata.json @@ -0,0 +1,949 @@ +{ + "indexed": { + "date-parts": [ + [ + 2021, + 12, + 3 + ] + ], + "date-time": "2021-12-03T13:41:50Z", + "timestamp": 1638538910624 + }, + "reference-count": 154, + "publisher": "American Chemical Society (ACS)", + "issue": "47", + "funder": [ + { + "DOI": "10.13039/100010663", + "name": "H2020 European Research Council", + "doi-asserted-by": "publisher", + "award": [ + "863481" + ] + } + ], + "content-domain": { + "domain": [], + "crossmark-restriction": false + }, + "short-container-title": [ + "J. 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