NIST

Data/RSDFT-CIPSI.org

@@ -6823,14 +6823,14 @@ data <- rbind(data.0, data.0.25, data.0.5, data.1.0, data.2.0, data.5.0, data.in
 
 labels= TeX(breaks)
 
-labels[1] <- TeX("\u00B5=$0.00$, $(1.443)$")
-labels[2] <- TeX("\u00B5=$0.25$, $(1.438)$")
-labels[3] <- TeX("\u00B5=$0.50$, $(1.423)$")
-labels[4] <- TeX("\u00B5=$1.00$, $(1.378)$")
-labels[5] <- TeX("\u00B5=$2.00$, $(1.325)$")
-labels[6] <- TeX("\u00B5=$5.00$, $(1.288)$")
-labels[7] <- TeX("\u00B5=\\infty, $(1.277)$")
-labels[8] <- TeX("Jastrow  $(1.404)$")
+labels[1] <- TeX("\u00B5=$0.00$, $<P>=1.443$")
+labels[2] <- TeX("\u00B5=$0.25$, $<P>=1.438$")
+labels[3] <- TeX("\u00B5=$0.50$, $<P>=1.423$")
+labels[4] <- TeX("\u00B5=$1.00$, $<P>=1.378$")
+labels[5] <- TeX("\u00B5=$2.00$, $<P>=1.325$")
+labels[6] <- TeX("\u00B5=$5.00$, $<P>=1.288$")
+labels[7] <- TeX("\u00B5=\\infty, $<P>=1.277$")
+labels[8] <- TeX("Jastrow  $<P>=1.404$")
 
 p <- ggplot(data, aes(x=x, y=n, col=mu))
 p <- p + geom_line(lwd=1.5)
@@ -6848,7 +6848,7 @@ p
    #+end_src
 
    #+RESULTS:
-   [[file:/tmp/babel-eZHQur/figureKY394n.png]]
+   [[file:/tmp/babel-eZHQur/figurejVNH3b.png]]
 
    #+begin_src R :results output :session *R* :exports both
 pdf("../Manuscript/on-top-mu.pdf", family="Times", width=8, height=5)
@@ -7204,7 +7204,7 @@ labels[7] <- TeX(labels[7])
 labels[8] <- "Optimal"
 p <- ggplot(d, aes(x=Basis, y=ae.diff, color=Mu)) 
 p <- p + scale_x_discrete(name="Basis set", limits=c("VDZ-BFD", "VTZ-BFD", "VQZ-BFD"),
-                          labels=c("DZ", "TZ", "QZ")
+                          labels=c("VDZ-BFD", "VTZ-BFD", "VQZ-BFD")
 )
 p <- p + scale_y_continuous(name = TeX("Error (kcal/mol)"))
 p <- p + scale_colour_discrete(name = expression(mu), 
@@ -7218,7 +7218,7 @@ p
    #+end_src
 
    #+RESULTS:
-   [[file:/tmp/babel-eZHQur/figureB8MCqS.png]]
+   [[file:/tmp/babel-eZHQur/figured235Jc.png]]
 
    #+begin_src R :results output :session *R* :exports both
 pdf("../Manuscript/g2-dmc.pdf", family="Times", width=16, height=5)

Manuscript/rsdft-cipsi-qmc.bib

@@ -1678,3 +1678,16 @@
 	Volume = {151},
 	Year = {2019},
 	Bdsk-Url-1 = {https://doi.org/10.1063/1.5116024}}
+
+
+
+@misc{nist,
+  doi = {10.18434/T47C7Z},
+  url = {http://cccbdb.nist.gov/},
+  author = {Johnson, RD},
+  language = {en},
+  title = {Computational Chemistry Comparison and Benchmark Database, NIST Standard Reference Database 101},
+  publisher = {National Institute of Standards and Technology},
+  year = {2002},
+  copyright = {License Information for NIST data}
+}

Manuscript/rsdft-cipsi-qmc.tex

@@ -810,7 +810,10 @@ DMC@  &  0           &  4.61(34)  &  -3.62(34)  &  5.30(09)  &  3.52(19)    &  -
 The atomization energies of the 55 molecules of the Gaussian-1
 theory\cite{Pople_1989,Curtiss_1990} were chosen as a benchmark set to test the
 performance of the RS-DFT-CIPSI trial wave functions in the context of
-energy differences.  \titou{REFERENCES??}
+energy differences. \toto{All reference data (geometries, atomization
+energies, zero-point energy corrections) were taken from the NIST
+computational chemistry comparison and benchmark database
+(CCCBDB).}\cite{nist}
 Calculations were made in the double-, triple-
 and quadruple-$\zeta$ basis sets with different values of $\mu$, and using
 NOs from a preliminary CIPSI calculation as a starting point (see Fig.~\ref{fig:algo}).
@@ -868,10 +871,13 @@ when the trial wave function contains more than a few million
 determinants.
 At the RS-DFT-CIPSI/VTZ-BFD level, one can see that 
 the MAEs are larger for $\mu=1$~bohr$^{-1}$ ($9.06$ kcal/mol) than for
-FCI [$8.43(39)$ kcal/mol]. For the largest systems, as shown in Fig.~\ref{fig:g2-ndet},
+FCI [$8.43(39)$ kcal/mol].
+%TOTO TODO
+For the largest systems, as shown in Fig.~\ref{fig:g2-ndet},
 there are many systems for which we could not reach the threshold
 $\EPT<1$~m\hartree{} as the number of determinants exceeded
-10~million before this threshold was reached. For these cases, there is then a
+10~million before this threshold was reached.
+For these cases, there is then a
 small size-consistency error originating from the imbalanced
 truncation of the wave functions, which is not present in the
 extrapolated FCI energies (see Appendix \ref{app:size}). The same comment applies to