done

Manuscript/rsdft-cipsi-qmc.bib

@@ -1,13 +1,55 @@
 %% This BibTeX bibliography file was created using BibDesk.
 %% http://bibdesk.sourceforge.net/
 
-%% Created for Pierre-Francois Loos at 2020-08-20 10:30:22 +0200 
+%% Created for Pierre-Francois Loos at 2020-08-20 13:13:29 +0200 
 
 
 %% Saved with string encoding Unicode (UTF-8) 
 
 
 
+@article{Scuseria_1989,
+	Author = {G. E. Scuseria and H. F. Schaefer III},
+	Date-Added = {2020-08-20 13:12:34 +0200},
+	Date-Modified = {2020-08-20 13:13:25 +0200},
+	Doi = {10.1063/1.455827},
+	Journal = {J. Chem. Phys.},
+	Pages = {3700-3703},
+	Title = {Is coupled cluster singles and doubles (CCSD) more computationally intensive than quadratic configuration-interaction (QCISD)?},
+	Volume = {90},
+	Year = {1989}}
+
+@article{Scuseria_1988,
+	Author = {G. E. Scuseria, C. L. Janssen, and H. F. Schaefer III},
+	Date-Added = {2020-08-20 13:11:43 +0200},
+	Date-Modified = {2020-08-20 13:12:29 +0200},
+	Doi = {10.1063/1.455269},
+	Journal = {J. Chem. Phys.},
+	Pages = {7382--7387},
+	Title = {An efficient reformulation of the closed-shell coupled cluster single and double excitation (CCSD) equations},
+	Volume = {89},
+	Year = {1988}}
+
+@article{Cizek_1969,
+	Author = {J. Cizek},
+	Date-Added = {2020-08-20 13:07:49 +0200},
+	Date-Modified = {2020-08-20 13:10:49 +0200},
+	Doi = {10.1002/9780470143599},
+	Journal = {Adv. Chem. Phys.},
+	Pages = {35},
+	Volume = {14}}
+
+@article{Purvis_1982,
+	Author = {G. D. Purvis III and R. J. Bartlett},
+	Date-Added = {2020-08-20 13:06:17 +0200},
+	Date-Modified = {2020-08-20 13:07:06 +0200},
+	Doi = {10.1063/1.443164},
+	Journal = {J. Chem. Phys.},
+	Pages = {1910--1918},
+	Title = {A full coupled-cluster singles and doubles model - the inclusion of disconnected triples},
+	Volume = {76},
+	Year = {1982}}
+
 @article{Perdew_1996,
 	Author = {John P. Perdew and Matthias Ernzerhof and Kieron Burke},
 	Date-Added = {2020-08-20 10:26:11 +0200},
@@ -41,7 +83,8 @@
 	Pages = {785},
 	Title = {Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density},
 	Volume = {37},
-	Year = {1988}}
+	Year = {1988},
+	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.37.785}}
 
 @article{Becke_1993,
 	Author = {A. D. Becke},
@@ -52,7 +95,8 @@
 	Pages = {5648},
 	Title = {Density‐functional thermochemistry. III. The role of exact exchange},
 	Volume = {98},
-	Year = {1993}}
+	Year = {1993},
+	Bdsk-Url-1 = {https://doi.org/10.1063/1.464913}}
 
 @article{Tubman_2016,
 	Author = {Tubman, Norm M. and Lee, Joonho and Takeshita, Tyler Y. and {Head-Gordon}, Martin and Whaley, K. Birgitta},

Manuscript/rsdft-cipsi-qmc.tex

@@ -177,7 +177,7 @@ determinant. This feature is in part responsible for the success of
 DFT and coupled cluster (CC) theory.
 Likewise, DMC with a single-determinant trial wave function can be used as a
 single-reference post-Hartree-Fock method for weakly correlated systems, with an accuracy comparable
-to CCSD(T), \cite{Dubecky_2014,Grossman_2002} the gold standard of WFT for ground state energies.
+to CCSD(T), \cite{Dubecky_2014,Grossman_2002} the gold standard of WFT for ground state energies. \cite{Cizek_1969,Purvis_1982}
 In single-determinant DMC calculations, the only degree of freedom available to
 reduce the fixed-node error are the molecular orbitals with which the
 Slater determinant is built.
@@ -434,7 +434,7 @@ All calculations have been performed using Burkatzki-Filippi-Dolg (BFD)
 pseudopotentials \cite{Burkatzki_2007,Burkatzki_2008} with the associated double-,
 triple-, and quadruple-$\zeta$ basis sets (VXZ-BFD).
 The small-core BFD pseudopotentials include scalar relativistic effects.
-Coupled cluster with singles, doubles, and perturbative triples [CCSD(T)] and KS-DFT energies have been computed with
+Coupled cluster with singles, doubles, and perturbative triples [CCSD(T)] \cite{Scuseria_1988,Scuseria_1989} and KS-DFT energies have been computed with
 \emph{Gaussian09},\cite{g16} using the unrestricted formalism for open-shell systems.
 
 The CIPSI calculations have been performed with \emph{Quantum
@@ -832,7 +832,7 @@ have converged to the KS orbitals with $\mu=0$, and the
 solution would have been the PBE single determinant.}
 For comparison, we have computed the energies of all the atoms and
 molecules at the KS-DFT level with various semi-local and hybrid density functionals [PBE, \cite{PerBurErn-PRL-96} BLYP, \cite{Becke_1988,Lee_1988} PBE0, \cite{Perdew_1996} and B3LYP \cite{Becke_1993}], and at
-the CCSD(T) level. Table~\ref{tab:mad} gives the corresponding mean
+the CCSD(T) level. \cite{Cizek_1969,Purvis_1982,Scuseria_1988,Scuseria_1989} Table~\ref{tab:mad} gives the corresponding mean
 absolute errors (MAEs), mean signed errors (MSEs), and root mean square errors (RMSEs) 
 with respect to the NIST reference values as explained in Sec.~\ref{sec:comp-details}.
 For FCI (RS-DFT-CIPSI, $\mu=\infty$) we have