diff --git a/Manuscript/QUESTDB.bib b/Manuscript/QUESTDB.bib index cd75af7..c683ad7 100644 --- a/Manuscript/QUESTDB.bib +++ b/Manuscript/QUESTDB.bib @@ -1,13 +1,25 @@ %% This BibTeX bibliography file was created using BibDesk. %% 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) +@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, author = {Hodecker,Manuel and Rehn,Dirk R. and Dreuw,Andreas and H{\"o}fener,Sebastian}, date-added = {2020-11-21 14:02:13 +0100}, diff --git a/Manuscript/QUEST_WIREs.tex b/Manuscript/QUEST_WIREs.tex index 8a5bff9..2946376 100644 --- a/Manuscript/QUEST_WIREs.tex +++ b/Manuscript/QUEST_WIREs.tex @@ -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 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. -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} \scriptsize