diff --git a/Manuscript/G2-srDFT.bib b/Manuscript/G2-srDFT.bib index b541937..8e17c3f 100644 --- a/Manuscript/G2-srDFT.bib +++ b/Manuscript/G2-srDFT.bib @@ -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", diff --git a/Manuscript/G2-srDFT.tex b/Manuscript/G2-srDFT.tex index c46ab51..a0cf2ad 100644 --- a/Manuscript/G2-srDFT.tex +++ b/Manuscript/G2-srDFT.tex @@ -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}