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@ -48,7 +48,7 @@ We look forward to hearing from you.
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\\
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\alert{The rPT2 correction corresponds to a partial resummation of some of the higher-order diagrams from many-body perturbation theory.
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We have mentioned this in the revised version of the manuscript.
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As correctly pointed out by the reviewer, this correction has been thoroughly tested in Ref.~50 for weakly and strongly correlated systems, and we have then added this reference to the corresponding sentence as requested.}
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As correctly pointed out by the reviewer, this correction has been thoroughly tested in Ref.~51 for weakly and strongly correlated systems, and we have then added this reference to the corresponding sentence as requested.}
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\item
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{It is not very clear how the extrapolation is actually done.
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@ -91,12 +91,11 @@ We look forward to hearing from you.
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It would be valuable to the work if the authors were to indicate the variance with respect to the number of points used in the extrapolations; in the linear extrapolations, one could use, say, between 3-5 points, whereas between 4-6 points could be used in the quadratic fits?
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In any case, the authors should comment (in more detail) on their choice of fitting function and number of data points.}
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\\
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%TITOU : -863.1(11) ca veut dire -836.1 +/- 0.11 ou -836.1 +/- 1.1 ?
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\alert{Using the last 3, 4, 5, and 6 points (i.e., the largest wave functions), linear extrapolations yield the following correlation energy estimates: $-863.1(11)$, $-863.4(5)$, $-862.1(8)$, and $-863.5(11)$ mE$_h$, respectively, where the fitting error is reported in parenthesis.
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These numbers vary by $1.4$ mE$_h$.
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The four-point extrapolated estimate that we have chosen to report as our best estimate corresponds to the smallest fitting error.
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Quadratic fits yield much larger variations and we never use them in practice.
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All these additional information are now provided in the revised version of the manuscript (see footnote 67).}
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All these additional information are now provided in the revised version of the manuscript (see footnote 71).}
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\item
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{As an aside, it would seem like the fifth last point differs ever so slightly from the general trend (regardless of the choice of (r)MP2)?
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@ -112,8 +111,8 @@ We look forward to hearing from you.
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\item
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{It would be interesting if the authors could comment (even speculatively) on why results in the localized FB basis are significantly lower (and hence, in the authors' own words, more trustworthy) than the corresponding results in the NO basis.}
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\\
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\alert{Localized orbitals significantly speed up the convergence of SCI calculations by taking benefit of the local character of the electron correlation.
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We have mentioned this in the revised manuscript and added references discussing the use of localized orbitals \textit{vs} natural orbitals in CI calculations (Refs.~65--69).}
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\alert{Localized orbitals significantly speed up the convergence of SCI calculations by taking benefit of the local character of electron correlation.
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We have mentioned this in the revised manuscript and added references discussing the use of localized orbitals \textit{vs} natural orbitals in CI calculations (Refs.~66--70).}
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\item
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{Why are the rMP2-based corrections considered superior to the corresponding corrections based on MP2?
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@ -128,13 +127,13 @@ We look forward to hearing from you.
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Also, some references appear to be missing, e.g., for iCI and DMRG.}
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\\
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\alert{We have more explicitly defined the method acronyms, corrected the description of FCCR, and added the missing references for iCI and DMRG.
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An additional reference for CAD-FCIQMC has been also added for the sake of completeness.}
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Additional references for FCCR and CAD-FCIQMC have been also added for the sake of completeness.}
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\item
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{Why are FB orbitals preferred over, e.g., PM orbitals or IBOs?}
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\\
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\alert{Boys-Foster is the only localization criterion available at the moment but we are planning on implementing other schemes in the near future.
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That being said, because we group the MOs by symmetry classes (see footnote 63), our localization procedure ensures the $\sigma$-$\pi$ separability, like in PM.
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That being said, because we group the MOs by symmetry classes (see footnote 64), our localization procedure ensures the $\sigma$-$\pi$ separability, like in PM.
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This would not be possible in general but, thanks to the high symmetry of benzene, it is feasible in the present case.
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}
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110
benzene.bib
110
benzene.bib
@ -1,13 +1,35 @@
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%% This BibTeX bibliography file was created using BibDesk.
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%% http://bibdesk.sourceforge.net/
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%% Created for Pierre-Francois Loos at 2020-10-09 21:38:45 +0200
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%% Created for Pierre-Francois Loos at 2020-10-10 13:54:12 +0200
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%% Saved with string encoding Unicode (UTF-8)
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@misc{Xu_2020,
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Archiveprefix = {arXiv},
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Author = {Enhua Xu and Motoyuki Uejima and Seiichiro L. Ten-no},
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Date-Added = {2020-10-10 13:54:02 +0200},
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Date-Modified = {2020-10-10 13:54:09 +0200},
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Eprint = {2010.01850},
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Primaryclass = {physics.chem-ph},
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Title = {Towards near-exact solutions of molecular electronic structure: Full coupled-cluster reduction with a second-order perturbative correction},
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Year = {2020}}
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@inbook{Caffarel_2016b,
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Author = {Caffarel, Michel and Applencourt, Thomas and Giner, Emmanuel and Scemama, Anthony},
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Booktitle = {Recent Progress in Quantum Monte Carlo},
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Chapter = {2},
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Date-Added = {2020-10-10 13:52:37 +0200},
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Date-Modified = {2020-10-10 13:53:07 +0200},
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Doi = {10.1021/bk-2016-1234.ch002},
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Pages = {15-46},
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Title = {Using CIPSI Nodes in Diffusion Monte Carlo},
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Bdsk-Url-1 = {https://pubs.acs.org/doi/abs/10.1021/bk-2016-1234.ch002},
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Bdsk-Url-2 = {https://doi.org/10.1021/bk-2016-1234.ch002}}
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@article{BenAmor_2011,
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Author = {Ben Amor,Nadia and Bessac,Fabienne and Hoyau,Sophie and Maynau,Daniel},
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Date-Added = {2020-10-09 21:28:40 +0200},
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@ -21,50 +43,46 @@
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Bdsk-Url-1 = {https://doi.org/10.1063/1.3600351}}
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@article{Suaud_2017,
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author = {Suaud, Nicolas and Malrieu, Jean-Paul},
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title = {{Natural molecular orbitals: limits of a Lowdin's conjecture}},
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journal = {Mol. Phys.},
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volume = {115},
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number = {21-22},
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pages = {2684--2695},
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year = {2017},
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month = {Nov},
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issn = {0026-8976},
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publisher = {Taylor {\&} Francis},
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doi = {10.1080/00268976.2017.1303207}
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}
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Author = {Suaud, Nicolas and Malrieu, Jean-Paul},
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Doi = {10.1080/00268976.2017.1303207},
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Issn = {0026-8976},
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Journal = {Mol. Phys.},
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Month = {Nov},
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Number = {21-22},
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Pages = {2684--2695},
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Publisher = {Taylor {\&} Francis},
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Title = {{Natural molecular orbitals: limits of a Lowdin's conjecture}},
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Volume = {115},
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Year = {2017},
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Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2017.1303207}}
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@article{Angeli_2009,
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author = {Angeli, Celestino},
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title = {{On the nature of the π {$\rightarrow$} π{$\ast$} ionic excited states: The
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V state of ethene as a prototype}},
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journal = {J. Comput. Chem.},
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volume = {30},
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number = {8},
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pages = {1319--1333},
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year = {2009},
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month = {Jun},
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issn = {0192-8651},
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publisher = {John Wiley {\&} Sons, Ltd},
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doi = {10.1002/jcc.21155}
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}
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Author = {Angeli, Celestino},
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Doi = {10.1002/jcc.21155},
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Issn = {0192-8651},
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Journal = {J. Comput. Chem.},
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Month = {Jun},
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Number = {8},
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Pages = {1319--1333},
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Publisher = {John Wiley {\&} Sons, Ltd},
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Title = {{On the nature of the π {$\rightarrow$} π{$\ast$} ionic excited states: The V state of ethene as a prototype}},
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Volume = {30},
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Year = {2009},
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Bdsk-Url-1 = {https://doi.org/10.1002/jcc.21155}}
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@article{Angeli_2003,
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author = {Angeli, Celestino and Calzado, Carmen J. and
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Cimiraglia, Renzo and Evangelisti, Stefano and Guih\'ery, Nathalie and
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Leininger, Thierry and Malrieu, Jean-Paul and Maynau, Daniel and
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Ruiz, Jos\'e Vicente Pitarch and Sparta, Manuel},
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title = {{The use of local orbitals in multireference calculations}},
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journal = {Mol. Phys.},
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volume = {101},
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number = {9},
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pages = {1389--1398},
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year = {2003},
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month = {May},
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issn = {0026-8976},
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publisher = {Taylor {\&} Francis},
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doi = {10.1080/0026897031000082149}
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}
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Author = {Angeli, Celestino and Calzado, Carmen J. and Cimiraglia, Renzo and Evangelisti, Stefano and Guih\'ery, Nathalie and Leininger, Thierry and Malrieu, Jean-Paul and Maynau, Daniel and Ruiz, Jos\'e Vicente Pitarch and Sparta, Manuel},
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Doi = {10.1080/0026897031000082149},
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Issn = {0026-8976},
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Journal = {Mol. Phys.},
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Month = {May},
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Number = {9},
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Pages = {1389--1398},
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Publisher = {Taylor {\&} Francis},
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Title = {{The use of local orbitals in multireference calculations}},
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Volume = {101},
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Year = {2003},
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Bdsk-Url-1 = {https://doi.org/10.1080/0026897031000082149}}
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@article{Deustua_2017,
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Author = {Deustua, J. Emiliano and Shen, Jun and Piecuch, Piotr},
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@ -1040,16 +1058,6 @@
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Year = {2016},
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Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b01099}}
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@misc{Caffarel_2016b,
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Date-Modified = {2020-08-18 20:50:22 +0200},
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Journal = {ACS Symp. Ser.},
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Month = {Jan},
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Note = {[Online; accessed 6. Jul. 2020]},
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Title = {{Recent Progress in Quantum Monte Carlo}},
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Url = {https://pubs.acs.org/doi/abs/10.1021/bk-2016-1234.ch002},
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Year = {2016},
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Bdsk-Url-1 = {https://pubs.acs.org/doi/abs/10.1021/bk-2016-1234.ch002}}
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@misc{Scemama_2015,
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Author = {Scemama, Anthony and Giner, Emmanuel and Applencourt, Thomas and Caffarel, Michel},
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Doi = {10.13140/RG.2.1.3187.9766},
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987
benzene.tex
987
benzene.tex
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