NIST
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@ -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
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labels= TeX(breaks)
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labels[1] <- TeX("\u00B5=$0.00$, $(1.443)$")
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labels[2] <- TeX("\u00B5=$0.25$, $(1.438)$")
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labels[3] <- TeX("\u00B5=$0.50$, $(1.423)$")
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labels[4] <- TeX("\u00B5=$1.00$, $(1.378)$")
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labels[5] <- TeX("\u00B5=$2.00$, $(1.325)$")
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labels[6] <- TeX("\u00B5=$5.00$, $(1.288)$")
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labels[7] <- TeX("\u00B5=\\infty, $(1.277)$")
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labels[8] <- TeX("Jastrow $(1.404)$")
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labels[1] <- TeX("\u00B5=$0.00$, $<P>=1.443$")
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labels[2] <- TeX("\u00B5=$0.25$, $<P>=1.438$")
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labels[3] <- TeX("\u00B5=$0.50$, $<P>=1.423$")
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labels[4] <- TeX("\u00B5=$1.00$, $<P>=1.378$")
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labels[5] <- TeX("\u00B5=$2.00$, $<P>=1.325$")
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labels[6] <- TeX("\u00B5=$5.00$, $<P>=1.288$")
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labels[7] <- TeX("\u00B5=\\infty, $<P>=1.277$")
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labels[8] <- TeX("Jastrow $<P>=1.404$")
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p <- ggplot(data, aes(x=x, y=n, col=mu))
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p <- p + geom_line(lwd=1.5)
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@ -6848,7 +6848,7 @@ p
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#+end_src
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#+RESULTS:
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[[file:/tmp/babel-eZHQur/figureKY394n.png]]
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[[file:/tmp/babel-eZHQur/figurejVNH3b.png]]
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#+begin_src R :results output :session *R* :exports both
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pdf("../Manuscript/on-top-mu.pdf", family="Times", width=8, height=5)
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@ -7204,7 +7204,7 @@ labels[7] <- TeX(labels[7])
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labels[8] <- "Optimal"
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p <- ggplot(d, aes(x=Basis, y=ae.diff, color=Mu))
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p <- p + scale_x_discrete(name="Basis set", limits=c("VDZ-BFD", "VTZ-BFD", "VQZ-BFD"),
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labels=c("DZ", "TZ", "QZ")
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labels=c("VDZ-BFD", "VTZ-BFD", "VQZ-BFD")
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)
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p <- p + scale_y_continuous(name = TeX("Error (kcal/mol)"))
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p <- p + scale_colour_discrete(name = expression(mu),
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@ -7218,7 +7218,7 @@ p
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#+end_src
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#+RESULTS:
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[[file:/tmp/babel-eZHQur/figureB8MCqS.png]]
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[[file:/tmp/babel-eZHQur/figured235Jc.png]]
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#+begin_src R :results output :session *R* :exports both
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pdf("../Manuscript/g2-dmc.pdf", family="Times", width=16, height=5)
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@ -1678,3 +1678,16 @@
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Volume = {151},
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Year = {2019},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.5116024}}
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@misc{nist,
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doi = {10.18434/T47C7Z},
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url = {http://cccbdb.nist.gov/},
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author = {Johnson, RD},
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language = {en},
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title = {Computational Chemistry Comparison and Benchmark Database, NIST Standard Reference Database 101},
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publisher = {National Institute of Standards and Technology},
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year = {2002},
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copyright = {License Information for NIST data}
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}
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@ -810,7 +810,10 @@ DMC@ & 0 & 4.61(34) & -3.62(34) & 5.30(09) & 3.52(19) & -
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The atomization energies of the 55 molecules of the Gaussian-1
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theory\cite{Pople_1989,Curtiss_1990} were chosen as a benchmark set to test the
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performance of the RS-DFT-CIPSI trial wave functions in the context of
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energy differences. \titou{REFERENCES??}
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energy differences. \toto{All reference data (geometries, atomization
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energies, zero-point energy corrections) were taken from the NIST
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computational chemistry comparison and benchmark database
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(CCCBDB).}\cite{nist}
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Calculations were made in the double-, triple-
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and quadruple-$\zeta$ basis sets with different values of $\mu$, and using
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NOs from a preliminary CIPSI calculation as a starting point (see Fig.~\ref{fig:algo}).
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@ -868,10 +871,13 @@ when the trial wave function contains more than a few million
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determinants.
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At the RS-DFT-CIPSI/VTZ-BFD level, one can see that
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the MAEs are larger for $\mu=1$~bohr$^{-1}$ ($9.06$ kcal/mol) than for
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FCI [$8.43(39)$ kcal/mol]. For the largest systems, as shown in Fig.~\ref{fig:g2-ndet},
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FCI [$8.43(39)$ kcal/mol].
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%TOTO TODO
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For the largest systems, as shown in Fig.~\ref{fig:g2-ndet},
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there are many systems for which we could not reach the threshold
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$\EPT<1$~m\hartree{} as the number of determinants exceeded
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10~million before this threshold was reached. For these cases, there is then a
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10~million before this threshold was reached.
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For these cases, there is then a
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small size-consistency error originating from the imbalanced
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truncation of the wave functions, which is not present in the
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extrapolated FCI energies (see Appendix \ref{app:size}). The same comment applies to
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