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fix some problems in references

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Julien Toulouse 2019-04-19 16:27:13 +02:00
parent b4d7285979
commit 25db61848d
2 changed files with 10 additions and 8 deletions
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8
Manuscript/G2-srDFT.bib
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@ -4508,6 +4508,7 @@
@article{GolWerSto-PCCP-05,
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.},
Pages = {3917},
Volume = {7},
@ -5871,6 +5872,7 @@
@article{JanHenScu-JCP-09,
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.},
Pages = {081105},
Volume = {130},
@ -12212,7 +12214,7 @@
Author = {Holmes,Adam A. and Umrigar,C. J. and Sharma,Sandeep},
Doi = {10.1063/1.4998614},
Eprint = {https://doi.org/10.1063/1.4998614},
Journal = {The Journal of Chemical Physics},
Journal = {J. Chem. Phys.},
Number = {16},
Pages = {164111},
Title = {Excited states using semistochastic heat-bath configuration interaction},
@ -12269,7 +12271,7 @@
Author = {Dasgupta, Saswata and Herbert, John M.},
Doi = {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},
Pages = {869-882},
Title = {Standard grids for high-precision integration of modern density functionals: SG-2 and SG-3},
@ -12279,7 +12281,7 @@
@article{Tenno-CPL-04,
title = "Initiation of explicitly correlated Slater-type geminal theory",
journal = "Chemical Physics Letters",
journal = "Chem. Phys. Lett.",
volume = "398",
number = "1",
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.
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}
\W{\Bas}{\FC}(\br{1},\br{2}) =
\W{\Bas}{\FC}(\br{1},\br{2}) \! = \!
\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{equation}
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.
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}.
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).
@ -545,7 +545,7 @@ Encouraged by these promising results, we are currently pursuing various avenues
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\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}