From 6b9f6488f96718786c4a1d81e6f862b9e5e1bd48 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Mon, 15 Jun 2020 17:33:41 +0200 Subject: [PATCH] Add QUEST#5 reference --- .../10/1021/acs/jpclett/9b03652/abstract.html | 1 + .../10/1021/acs/jpclett/9b03652/picture.jpeg | Bin 0 -> 71469 bytes static/data/publis/index.yaml | 1 + 3 files changed, 2 insertions(+) create mode 100644 static/data/publis/10/1021/acs/jpclett/9b03652/abstract.html create mode 100644 static/data/publis/10/1021/acs/jpclett/9b03652/picture.jpeg diff --git a/static/data/publis/10/1021/acs/jpclett/9b03652/abstract.html b/static/data/publis/10/1021/acs/jpclett/9b03652/abstract.html new file mode 100644 index 00000000..b964144e --- /dev/null +++ b/static/data/publis/10/1021/acs/jpclett/9b03652/abstract.html @@ -0,0 +1 @@ +The search for new models rapidly delivering accurate excited-state energies and properties is one of the most active research lines of theoretical chemistry. Along with these developments, the performance of known methods is constantly reassessed on the basis of new benchmark values. In this Letter, we show that the third-order algebraic diagrammatic construction, ADC(3), does not yield transition energies of the same quality as the third-order coupled cluster method, CC3. This is demonstrated by extensive comparisons with several hundred high-quality vertical transition energies obtained with FCI, CCSDTQ, and CCSDT. Direct comparisons with experimental 0–0 energies of small- and medium-size molecules support the same conclusion, which holds for both valence and Rydberg transitions. Considering these results, we introduce a composite approach, ADC(2.5), which consists of averaging the ADC(2) and ADC(3) excitation energies. 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