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Pierre-Francois Loos 2020-11-23 14:20:32 +01:00
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Manuscript/QUESTDB.bib
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@ -1,13 +1,25 @@
%% This BibTeX bibliography file was created using BibDesk. %% This BibTeX bibliography file was created using BibDesk.
%% http://bibdesk.sourceforge.net/ %% http://bibdesk.sourceforge.net/
%% Created for Pierre-Francois Loos at 2020-11-23 11:02:43 +0100 %% Created for Pierre-Francois Loos at 2020-11-23 11:06:10 +0100
%% Saved with string encoding Unicode (UTF-8) %% Saved with string encoding Unicode (UTF-8)
@article{Loos_2019d,
author = {P. F. Loos and B. Pradines and A. Scemama and J. Toulouse and E. Giner},
date-added = {2020-11-23 11:06:04 +0100},
date-modified = {2020-11-23 11:06:04 +0100},
doi = {10.1021/acs.jpclett.9b01176},
journal = {J. Phys. Chem. Lett.},
pages = {2931--2937},
title = {A Density-Based Basis-Set Correction for Wave Function Theory},
volume = {10},
year = {2019},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b01103}}
@article{Hodecker_2019, @article{Hodecker_2019,
author = {Hodecker,Manuel and Rehn,Dirk R. and Dreuw,Andreas and H{\"o}fener,Sebastian}, author = {Hodecker,Manuel and Rehn,Dirk R. and Dreuw,Andreas and H{\"o}fener,Sebastian},
date-added = {2020-11-21 14:02:13 +0100}, date-added = {2020-11-21 14:02:13 +0100},

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Manuscript/QUEST_WIREs.tex
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@ -572,7 +572,7 @@ Amongst the valence transitions in closed-shell compounds, 135 transitions corre
in molecules having in-between 1 and 3 non-hydrogen atoms, 97 excitations from 4 non-hydrogen atom compounds, 177 from molecules composed by 5 and 6 non-hydrogen atoms, and, finally, 68 excitations are obtained from systems with 7 to 10 non-hydrogen atoms. in molecules having in-between 1 and 3 non-hydrogen atoms, 97 excitations from 4 non-hydrogen atom compounds, 177 from molecules composed by 5 and 6 non-hydrogen atoms, and, finally, 68 excitations are obtained from systems with 7 to 10 non-hydrogen atoms.
In addition, QUEST is composed by 24 open-shell molecules with a single unpaired electron. In addition, QUEST is composed by 24 open-shell molecules with a single unpaired electron.
Amongst these excited states, 485 of them are considered as ``safe'', \ie, chemically-accurate for the considered basis set and geometry. Amongst these excited states, 485 of them are considered as ``safe'', \ie, chemically-accurate for the considered basis set and geometry.
Besides this energetic criterion, we consider as ``safe'' transitions that are either: i) computed with FCI or CCSDTQ, or ii) in which the difference between CC3 and CCSDT excitation energies is below $0.03$ eV with a large $\%T_1$ value. Besides this energetic criterion, we consider as ``safe'' transitions that are either: i) computed with FCI or CCSDTQ, or ii) in which the difference between CC3 and CCSDT excitation energies is small (\ie, around $0.03$--$0.04$ eV) with a large $\%T_1$ value.
\begin{ThreePartTable} \begin{ThreePartTable}
\scriptsize \scriptsize