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fix some problems in references

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Julien Toulouse 2019-04-19 16:27:13 +02:00
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8
Manuscript/G2-srDFT.bib
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@ -4508,6 +4508,7 @@
@article{GolWerSto-PCCP-05, @article{GolWerSto-PCCP-05,
Author = {Erich Goll and Hans-Joachim Werner and Hermann Stoll}, Author = {Erich Goll and Hans-Joachim Werner and Hermann Stoll},
title = {A short-range gradient-corrected density functional in long-range coupled-cluster calculations for rare gas dimers},
Journal = {Phys. Chem. Chem. Phys.}, Journal = {Phys. Chem. Chem. Phys.},
Pages = {3917}, Pages = {3917},
Volume = {7}, Volume = {7},
@ -5871,6 +5872,7 @@
@article{JanHenScu-JCP-09, @article{JanHenScu-JCP-09,
Author = {B. G. Janesko and T. M. Henderson and G. E. Scuseria}, Author = {B. G. Janesko and T. M. Henderson and G. E. Scuseria},
title = {Long-range-corrected hybrids including random phase approximation correlation},
Journal = {J. Chem. Phys.}, Journal = {J. Chem. Phys.},
Pages = {081105}, Pages = {081105},
Volume = {130}, Volume = {130},
@ -12212,7 +12214,7 @@
Author = {Holmes,Adam A. and Umrigar,C. J. and Sharma,Sandeep}, Author = {Holmes,Adam A. and Umrigar,C. J. and Sharma,Sandeep},
Doi = {10.1063/1.4998614}, Doi = {10.1063/1.4998614},
Eprint = {https://doi.org/10.1063/1.4998614}, Eprint = {https://doi.org/10.1063/1.4998614},
Journal = {The Journal of Chemical Physics}, Journal = {J. Chem. Phys.},
Number = {16}, Number = {16},
Pages = {164111}, Pages = {164111},
Title = {Excited states using semistochastic heat-bath configuration interaction}, Title = {Excited states using semistochastic heat-bath configuration interaction},
@ -12269,7 +12271,7 @@
Author = {Dasgupta, Saswata and Herbert, John M.}, Author = {Dasgupta, Saswata and Herbert, John M.},
Doi = {10.1002/jcc.24761}, Doi = {10.1002/jcc.24761},
Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.24761}, Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.24761},
Journal = {Journal of Computational Chemistry}, Journal = {J. Comput. Chem.},
Number = {12}, Number = {12},
Pages = {869-882}, Pages = {869-882},
Title = {Standard grids for high-precision integration of modern density functionals: SG-2 and SG-3}, Title = {Standard grids for high-precision integration of modern density functionals: SG-2 and SG-3},
@ -12279,7 +12281,7 @@
@article{Tenno-CPL-04, @article{Tenno-CPL-04,
title = "Initiation of explicitly correlated Slater-type geminal theory", title = "Initiation of explicitly correlated Slater-type geminal theory",
journal = "Chemical Physics Letters", journal = "Chem. Phys. Lett.",
volume = "398", volume = "398",
number = "1", number = "1",
pages = "56 - 61", pages = "56 - 61",

10
Manuscript/G2-srDFT.tex
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@ -390,11 +390,11 @@ Depending on the functional choice, the complementary functional $\bE{}{\Bas}[\n
As most WFT calculations are performed within the frozen-core (FC) approximation, it is important to define an effective interaction within a subset of MOs. As most WFT calculations are performed within the frozen-core (FC) approximation, it is important to define an effective interaction within a subset of MOs.
We then naturally split the basis set as $\Bas = \Cor \bigcup \BasFC$ (where $\Cor$ and $\BasFC$ are the sets of core and active MOs, respectively) and define the FC version of the effective interaction as We then naturally split the basis set as $\Bas = \Cor \bigcup \BasFC$ (where $\Cor$ and $\BasFC$ are the sets of core and active MOs, respectively) and define the FC version of the effective interaction as
\begin{equation} \begin{equation}
\W{\Bas}{\FC}(\br{1},\br{2}) = \W{\Bas}{\FC}(\br{1},\br{2}) \! = \!
\begin{cases} \begin{cases}
\f{\Bas}{\FC}(\br{1},\br{2})/\n{2,\Bas}{\FC}(\br{1},\br{2}), & \text{if $\n{2,\Bas}{\FC}(\br{1},\br{2})\ne 0$}, \f{\Bas}{\FC}(\br{1},\br{2})/\n{2,\Bas}{\FC}(\br{1},\br{2}),\! & \!\!\! \text{if $\n{2,\Bas}{\FC}(\br{1},\br{2}) \!\ne \! 0$},
\\ \\
\infty, & \text{otherwise,} \infty, \! & \!\!\! \text{otherwise,}
\end{cases} \end{cases}
\end{equation} \end{equation}
with with
@ -512,7 +512,7 @@ To estimate the CBS limit of each method, following Ref.~\onlinecite{HalHelJorKl
As the exFCI calculations are converged with a precision of about 0.1 {\kcal} on atomization energies, we can label those as near-FCI. As the exFCI calculations are converged with a precision of about 0.1 {\kcal} on atomization energies, we can label those as near-FCI.
Hence, they will be our references for \ce{C2}, \ce{N2}, \ce{O2} and \ce{F2}. Hence, they will be our references for \ce{C2}, \ce{N2}, \ce{O2} and \ce{F2}.
The results for these diatomics are reported in Fig.~\ref{fig:diatomics}. The results for these diatomic molecules are reported in Fig.~\ref{fig:diatomics}.
The corresponding numerical data can be found in the {\SI}. The corresponding numerical data can be found in the {\SI}.
As one can see, the convergence of the exFCI atomization energies is, as expected, slow with respect to the basis set: chemical accuracy (error below 1 {\kcal}) is barely reached for \ce{C2}, \ce{O2} and \ce{F2} even with the cc-pV5Z basis set, and the atomization energies are consistently underestimated. As one can see, the convergence of the exFCI atomization energies is, as expected, slow with respect to the basis set: chemical accuracy (error below 1 {\kcal}) is barely reached for \ce{C2}, \ce{O2} and \ce{F2} even with the cc-pV5Z basis set, and the atomization energies are consistently underestimated.
A similar trend holds for CCSD(T). A similar trend holds for CCSD(T).
@ -545,7 +545,7 @@ Encouraged by these promising results, we are currently pursuing various avenues
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\section*{Supporting information} \section*{Supporting information}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
See {\SI} for raw data associated with the atomization energies of the four diatomics and the G2 set. See {\SI} for raw data associated with the atomization energies of the four diatomic molecules and the G2 set.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\begin{acknowledgements} \begin{acknowledgements}