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Manuscript/QUESTDB.bib
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@ -1,7 +1,7 @@
%% 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 2020-11-21 14:02:40 +0100 %% Created for Pierre-Francois Loos at 2020-11-23 11:02:43 +0100
%% Saved with string encoding Unicode (UTF-8) %% Saved with string encoding Unicode (UTF-8)
@ -365,10 +365,10 @@
year = {2020}, year = {2020},
Bdsk-Url-1 = {https://doi.org/10.1063/5.0026324}} Bdsk-Url-1 = {https://doi.org/10.1063/5.0026324}}
@article{Loos_2020f, @article{Loos_2020e,
author = {Loos,Pierre-Fran{\c c}ois and Damour,Yann and Scemama,Anthony}, author = {Loos,Pierre-Fran{\c c}ois and Damour,Yann and Scemama,Anthony},
date-added = {2020-11-04 21:14:08 +0100}, date-added = {2020-11-04 21:14:08 +0100},
date-modified = {2020-11-04 21:14:48 +0100}, date-modified = {2020-11-23 11:02:43 +0100},
doi = {10.1063/5.0027617}, doi = {10.1063/5.0027617},
eprint = {https://doi.org/10.1063/5.0027617}, eprint = {https://doi.org/10.1063/5.0027617},
journal = {J. Chem. Phys.}, journal = {J. Chem. Phys.},
@ -1418,16 +1418,6 @@
title = {Almost exact energies for the Gaussian-2 set with the semistochastic heat-bath configuration interaction method}, title = {Almost exact energies for the Gaussian-2 set with the semistochastic heat-bath configuration interaction method},
year = {2020}} year = {2020}}
@misc{Loos_2020e,
archiveprefix = {arXiv},
author = {Pierre-Fran{\c c}ois Loos and Yann Damour and Anthony Scemama},
date-added = {2020-09-04 09:47:52 +0200},
date-modified = {2020-10-26 10:05:30 +0100},
eprint = {2008.11145},
primaryclass = {physics.chem-ph},
title = {The performance of CIPSI on the ground state electronic energy of benzene},
year = {2020}}
@article{Send_2011a, @article{Send_2011a,
abstract = { We compile a 109-membered benchmark set of adiabatic excitation energies (AEEs) from high-resolution gas-phase experiments. Our data set includes a variety of organic chromophores with up to 46 atoms, radicals, and inorganic transition metal compounds. Many of the 91 molecules in our set are relevant to atmospheric chemistry, photovoltaics, photochemistry, and biology. The set samples valence, Rydberg, and ionic states of various spin multiplicities. As opposed to vertical excitation energies, AEEs are rigorously defined by energy differences of vibronic states, directly observable, and insensitive to errors in equilibrium structures. We supply optimized ground state and excited state structures, which allows fast and convenient evaluation of AEEs with two single-point energy calculations per system. We apply our benchmark set to assess the performance of time-dependent density functional theory using common semilocal functionals and the configuration interaction singles method. Hybrid functionals such as B3LYP and PBE0 yield the best results, with mean absolute errors around 0.3 eV. We also investigate basis set convergence and correlations between different methods and between the magnitude of the excited state relaxation energy and the AEE error. A smaller, 15-membered subset of AEEs is introduced and used to assess the correlated wave function methods CC2 and ADC(2). These methods improve upon hybrid TDDFT for systems with single-reference ground states but perform less well for radicals and small-gap transition metal compounds. None of the investigated methods reaches ``chemical accuracy'' of 0.05 eV in AEEs. }, abstract = { We compile a 109-membered benchmark set of adiabatic excitation energies (AEEs) from high-resolution gas-phase experiments. Our data set includes a variety of organic chromophores with up to 46 atoms, radicals, and inorganic transition metal compounds. Many of the 91 molecules in our set are relevant to atmospheric chemistry, photovoltaics, photochemistry, and biology. The set samples valence, Rydberg, and ionic states of various spin multiplicities. As opposed to vertical excitation energies, AEEs are rigorously defined by energy differences of vibronic states, directly observable, and insensitive to errors in equilibrium structures. We supply optimized ground state and excited state structures, which allows fast and convenient evaluation of AEEs with two single-point energy calculations per system. We apply our benchmark set to assess the performance of time-dependent density functional theory using common semilocal functionals and the configuration interaction singles method. Hybrid functionals such as B3LYP and PBE0 yield the best results, with mean absolute errors around 0.3 eV. We also investigate basis set convergence and correlations between different methods and between the magnitude of the excited state relaxation energy and the AEE error. A smaller, 15-membered subset of AEEs is introduced and used to assess the correlated wave function methods CC2 and ADC(2). These methods improve upon hybrid TDDFT for systems with single-reference ground states but perform less well for radicals and small-gap transition metal compounds. None of the investigated methods reaches ``chemical accuracy'' of 0.05 eV in AEEs. },
author = {Send, Robert and K{\"u}hn, Michael and Furche, Filipp}, author = {Send, Robert and K{\"u}hn, Michael and Furche, Filipp},

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Manuscript/QUEST_WIREs.tex
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@ -1403,7 +1403,7 @@ Paraphrasing Thiel's conclusions \cite{Schreiber_2008}, we hope that not only th
In this framework, we provide in the {\SupInf} a file with all our benchmark data. In this framework, we provide in the {\SupInf} a file with all our benchmark data.
Regarding future improvements and extensions, we would like to mention that although our present goal is to produce chemically accurate vertical excitation energies, we are currently devoting great efforts to obtain highly-accurate excited-state properties \cite{Hodecker_2019,Eriksen_2020b} as such dipoles and oscillator strengths for molecules of small and medium sizes \cite{Chrayteh_2021,Sarkar_2021}, so as to complete previous efforts aiming at determining accurate excited-state geometries \cite{Budzak_2017,Jacquemin_2018}. Regarding future improvements and extensions, we would like to mention that although our present goal is to produce chemically accurate vertical excitation energies, we are currently devoting great efforts to obtain highly-accurate excited-state properties \cite{Hodecker_2019,Eriksen_2020b} as such dipoles and oscillator strengths for molecules of small and medium sizes \cite{Chrayteh_2021,Sarkar_2021}, so as to complete previous efforts aiming at determining accurate excited-state geometries \cite{Budzak_2017,Jacquemin_2018}.
Reference ground-state properties (such as correlation energies and atomization energies) are also being currently produced \cite{Scemama_2020,Loos_2020f}. Reference ground-state properties (such as correlation energies and atomization energies) are also being currently produced \cite{Scemama_2020,Loos_2020e}.
Besides this, because computing 500 (or so) excitation energies can be a costly exercise even with cheap computational methods, we are planning on developing a ``diet set'' following the philosophy of the ``diet GMTKN55'' set proposed recently by Gould \cite{Gould_2018b}. Besides this, because computing 500 (or so) excitation energies can be a costly exercise even with cheap computational methods, we are planning on developing a ``diet set'' following the philosophy of the ``diet GMTKN55'' set proposed recently by Gould \cite{Gould_2018b}.
We hope to report on this in the new future. We hope to report on this in the new future.