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Pierre-Francois Loos 2022-04-11 22:00:19 +02:00
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Manuscript/CASPT3.bib
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@ -1,7 +1,7 @@
%% This BibTeX bibliography file was created using BibDesk.
%% http://bibdesk.sourceforge.net/
%% Created for Pierre-Francois Loos at 2022-04-05 14:07:25 +0200
%% Created for Pierre-Francois Loos at 2022-04-08 09:54:20 +0200
%% Saved with string encoding Unicode (UTF-8)
@ -963,10 +963,10 @@
@article{Pastore_2007,
author = {Pastore, M. and Angeli, C. and Cimiraglia, R.},
date-added = {2022-03-16 21:28:42 +0100},
date-modified = {2022-03-16 21:29:45 +0100},
date-modified = {2022-04-08 09:54:14 +0200},
doi = {10.1007/s00214-006-0239-5},
journal = {Theor. Chem. Acc.},
number = {35-46},
pages = {35-46},
title = {A multireference perturbation theory study on the vertical electronic spectrum of thiophene},
volume = {118},
year = {2007},
@ -1081,7 +1081,8 @@
journal = {J. Chem. Theory Comput.},
pages = {in press},
title = {Assessing the performances of CASPT2 and NEVPT2 for vertical excitation energies,},
year = {2022}}
year = {2022},
bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.1c01197}}
@article{Roos_1996,
abstract = {Multiconfigurational second-order perturbation theory (CASPT2) with a level shift technique used to reduce the effect of intruder states has been tested for applications in electronic spectroscopy. The following molecules have been studied: formamide, adenine, stilbene, Ni(CO)4, and a model compound for the active site in the blue copper protein plastocyanin, Cu(Im)2(SH)(SH2)+. The results show that the level shift technique can be used to remove the effects of the intruder states in all these molecules. In some cases a drift in the energies as a function of the level shift is observed, which however is small enough that the normal error bar for CASPT2 excitation energies (≈ 0.3 eV) still holds.},

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Manuscript/CASPT3.tex
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@ -176,7 +176,7 @@ In several occasions, we have added additional excited states to avoid convergen
For each system and transition, we report in the {\SupInf} the exhaustive description of the active spaces for each symmetry representation.
Additionally, for the challenging transitions, we have steadily increased the size of the active space to carefully assess the convergence of the vertical excitation energies of interest.
Note that, compared to our previous CASPT2 benchmark study, \cite{Sarkar_2022} some of the active spaces have been slightly reduced in order to make the CASPT3 calculations technically achievable.
Note that, compared to our previous CASPT2 benchmark study, \cite{Sarkar_2022} the active spaces of acrolein, pyrimidine, and pyridazine have been slightly reduced in order to make the CASPT3 calculations technically achievable.
In these cases, we have recomputed the CASPT2 values for the same active space for the sake of consistency.
Although these active space reductions are overall statistically negligible, this explains the small deviations that one may observe between the data reported here and in Ref.~\onlinecite{Sarkar_2022}.
Finally, to alleviate the intruder state problem, a level shift of \SI{0.3}{\hartree} has been systematically applied. \cite{Roos_1995b,Roos_1996}

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Manuscript/sup_CASPT3.tex
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@ -127,8 +127,6 @@ procedure even if it does not belong to the same irreducible representation.
The Cartesian coordinates have been extracted from the QUEST database \cite{Veril_2021} and can be downloaded at \url{https://lcpq.github.io/QUESTDB_website}.
\\
\hl{Ne devrait-on pas expliquer les qqs espace actifs change ./. papier CASPT2 ? Au moins le dire ici dans l'intro que les gens le sachent ?}
%------------------------------
\section{Acetaldehyde}
%------------------------------