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Pierre-Francois Loos 2019-05-25 17:54:35 +02:00
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%% 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 2019-05-19 21:57:31 +0200 %% Created for Pierre-Francois Loos at 2019-05-25 17:51:22 +0200
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@article{Koh-JCP-09,
Author = {A. Kohn},
Date-Added = {2019-05-25 17:49:32 +0200},
Date-Modified = {2019-05-25 17:49:58 +0200},
Doi = {10.1063/1.3079543},
Journal = {J. Chem. Phys.},
Pages = {104104},
Title = {A modified ansatz for explicitly correlated coupled-cluster wave functions that is suitable for response theory},
Volume = {130},
Year = {2009}}
@article{ShiWer-JCP-11,
Author = {T. Shiozaki and H.-J. Werner},
Date-Added = {2019-05-25 17:44:44 +0200},
Date-Modified = {2019-05-25 17:44:44 +0200},
Doi = {10.1063/1.3587632},
Journal = {J. Chem. Phys.},
Pages = {184104},
Title = {Explicitly correlated multireference configuration interaction with multiple reference functions: Avoided crossings and conical intersections},
Volume = {134},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3587632}}
@article{ShiWer-JCP-10,
Author = {T. Shiozaki and H.-J. Werner},
Date-Added = {2019-05-25 17:43:35 +0200},
Date-Modified = {2019-05-25 17:45:09 +0200},
Doi = {10.1063/1.3489000},
Journal = {J. Chem. Phys.},
Pages = {141103},
Title = {Communication: Second-order multireference perturbation theory with explicit correlation: CASPT2-F12},
Volume = {133},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3587632}}
@article{ShiKniWer-JCP-11,
Author = {T. Shiozaki and G. Knizia and H.-J. Werner},
Date-Added = {2019-05-25 17:42:40 +0200},
Date-Modified = {2019-05-25 17:42:40 +0200},
Doi = {10.1063/1.3528720},
Journal = {J. Chem. Phys.},
Pages = {034113},
Title = {Explicitly correlated multireference configuration interaction: MRCI-F12},
Volume = {134},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3528720}}
@article{ShiWer-MP-13,
Author = {T. Shiozaki and H.-J. Werner},
Date-Added = {2019-05-25 17:38:57 +0200},
Date-Modified = {2019-05-25 17:44:22 +0200},
Doi = {10.1080/00268976.2013.779393},
Journal = {Mol. Phys.},
Pages = {607--630},
Title = {Multireference explicitly correlated F12 theories},
Volume = {111},
Year = {2013}}
@article{NeiHatKlo-JCP-06,
Author = {C. Neiss and C. Hattig and W. Klopper},
Date-Added = {2019-05-25 17:37:42 +0200},
Date-Modified = {2019-05-25 17:38:41 +0200},
Doi = {10.1063/1.2335443􏰃},
Journal = {J. Chem. Phys.},
Pages = {064111},
Title = {Extensions of r12 corrections to CC2-R12 for excited states},
Volume = {125},
Year = {2006}}
@article{HanKoh-JCP-09,
Author = {M. Hanauer and A. Kohn},
Date-Added = {2019-05-25 17:36:39 +0200},
Date-Modified = {2019-05-25 17:37:31 +0200},
Doi = {10.1063/1.3238237􏰃},
Journal = {J. Chem. Phys.},
Pages = {124118},
Title = {Response properties with explicitly correlated coupled-cluster methods using a Slater-type correlation factor and cusp conditions},
Volume = {131},
Year = {2009}}
@article{FliHatKlo-JCP-06,
Author = {H. Fliegl and C. Hattig and W. Klopper},
Date-Added = {2019-05-25 17:35:21 +0200},
Date-Modified = {2019-05-25 17:36:21 +0200},
Doi = {10.1063/1.2161183􏰃},
Journal = {J. Chem. Phys.},
Pages = {044112},
Title = {Coupled-cluster response theory with linear-r12 corrections: The CC2-R12 model for excitation energies},
Volume = {124},
Year = {2006}}
@article{LooPraSceTouGin-JPCL-19, @article{LooPraSceTouGin-JPCL-19,
Author = {P. F. Loos and B. Pradines and A. Scemama and J. Toulouse and E. Giner}, Author = {P. F. Loos and B. Pradines and A. Scemama and J. Toulouse and E. Giner},
Date-Added = {2019-05-19 21:51:45 +0200}, Date-Added = {2019-05-19 21:51:45 +0200},
@ -17,7 +108,8 @@
Number = {xxxx}, Number = {xxxx},
Title = {A Density-Based Basis-Set Correction for Wave Function Theory}, Title = {A Density-Based Basis-Set Correction for Wave Function Theory},
Volume = {xx}, Volume = {xx},
Year = {2019}} Year = {2019},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.9b01176}}
@article{MaWer-WIREs-18, @article{MaWer-WIREs-18,
Author = {Q. Ma and H.-J. Werner}, Author = {Q. Ma and H.-J. Werner},

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@ -174,8 +174,8 @@ By combining extrapolated selected configuration interaction (sCI) calculations
\label{sec:intro} \label{sec:intro}
%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%
One of the most fundamental problem of conventional electronic structure methods is their slow energy convergence with respect to the size of the one-electron basis set. One of the most fundamental problem of conventional electronic structure methods is their slow energy convergence with respect to the size of the one-electron basis set.
Explicitly-correlated F12 methods have been specifically designed to cure this problem. Explicitly-correlated F12 methods \cite{Kut-TCA-85, Kut-TCA-85, KutKlo-JCP-91, NogKut-JCP-94} have been specifically designed to cure this problem. \cite{Ten-TCA-12, TenNog-WIREs-12, HatKloKohTew-CR-12, KonBisVal-CR-12, GruHirOhnTen-JCP-17, MaWer-WIREs-18}
Although they have extremely successful to speed up convergence of the ground state properties such as correlation and atomization energies (for example), their performances for excited states have been much more conflicting. Although they have extremely successful to speed up convergence of the ground state properties such as correlation and atomization energies (for example), \cite{TewKloNeiHat-PCCP-07} their performances for excited states \cite{ShiWer-JCP-10, ShiKniWer-JCP-11, ShiWer-JCP-11, ShiWer-MP-13} have been much more conflicting. \cite{FliHatKlo-JCP-06, NeiHatKlo-JCP-06, HanKoh-JCP-09, Koh-JCP-09}
There are two types of basis set completeness: angular and radial completeness. There are two types of basis set completeness: angular and radial completeness.
F12 is good at doing angular basis set correction. F12 is good at doing angular basis set correction.

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