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Pierre-Francois Loos 2019-11-03 15:02:01 +01:00
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Manuscript/ExPerspective.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 2019-11-03 14:24:06 +0100 %% Created for Pierre-Francois Loos at 2019-11-03 14:37:22 +0100
%% Saved with string encoding Unicode (UTF-8) %% Saved with string encoding Unicode (UTF-8)
@ -82,6 +82,16 @@
@string{theo = {J. Mol. Struct. (THEOCHEM)}} @string{theo = {J. Mol. Struct. (THEOCHEM)}}
@article{Cur97,
Author = {Curtiss, L. A. and Raghavachari, K. and Referm, P. C. and Pople, J. A.},
Date-Added = {2019-11-03 14:35:45 +0100},
Date-Modified = {2019-11-03 14:36:44 +0100},
Journal = JCP,
Pages = {1063},
Title = {Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation},
Volume = 106,
Year = 1997}
@article{Gar19, @article{Gar19,
Author = {Y. Garniron and K. Gasperich and T. Applencourt and A. Benali and A. Fert{\'e} and J. Paquier and B. Pradines and R. Assaraf and P. Reinhardt and J. Toulouse and P. Barbaresco and N. Renon and G. David and J. P. Malrieu and M. V{\'e}ril and M. Caffarel and P. F. Loos and E. Giner and A. Scemama}, Author = {Y. Garniron and K. Gasperich and T. Applencourt and A. Benali and A. Fert{\'e} and J. Paquier and B. Pradines and R. Assaraf and P. Reinhardt and J. Toulouse and P. Barbaresco and N. Renon and G. David and J. P. Malrieu and M. V{\'e}ril and M. Caffarel and P. F. Loos and E. Giner and A. Scemama},
Date-Added = {2019-11-03 13:55:48 +0100}, Date-Added = {2019-11-03 13:55:48 +0100},

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Manuscript/ExPerspective.tex
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@ -225,12 +225,14 @@ This ultimately leads to an unbalanced description of different excited states.
%***************** %*****************
%** BENCHMARKS *** %** BENCHMARKS ***
%***************** %*****************
Although people usually don't really like reading, reviewing or even the idea of benchmark studies, these are definitely essential for the validation of existing theoretical methods and to understand their strengths and, more importantly, their limitations. Although sometimes decried, benchmark set of molecules and their corresponding reference data are definitely essential for the validation of existing theoretical methods and to understand their strengths and, more importantly, their limitations.
These sets have started to emerge at the end of the 1990's for ground-state properties with the acclaimed G2 test set designed by Pople's group. \cite{Cur97}
For excited states, things started moving a little later but some major contributions were able to put things back on track pretty quickly.
%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%
%%% THIEL'S SET %%% %%% THIEL'S SET %%%
%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%
A major contribution was provided by the group of Walter Thiel \cite{Sch08,Sil08,Sau09,Sil10b,Sil10c} with the introduction of the so-called Thiel set of excitation energies. \cite{Sch08} One of these major contributions was provided by the group of Walter Thiel \cite{Sch08,Sil08,Sau09,Sil10b,Sil10c} with the introduction of the so-called Thiel set of excitation energies. \cite{Sch08}
For the first time, this set was large, broad and accurate enough to be used as a proper benchmarking set for excited states. For the first time, this set was large, broad and accurate enough to be used as a proper benchmarking set for excited states.
More specifically, it gathers a large number of excitation energies consisting of 28 medium-size organic molecules with a total of 223 excited states (152 singlet and 71 triplet states). More specifically, it gathers a large number of excitation energies consisting of 28 medium-size organic molecules with a total of 223 excited states (152 singlet and 71 triplet states).
In their first study they performed CC2, EOM-CCSD, CC3 and MS-CASPT2 calculations (in the TZVP basis) in order to provide (based on additional high-level literature data) a list of best theoretical estimates (TBEs) for all these transitions. In their first study they performed CC2, EOM-CCSD, CC3 and MS-CASPT2 calculations (in the TZVP basis) in order to provide (based on additional high-level literature data) a list of best theoretical estimates (TBEs) for all these transitions.