From 6ce605b69831b6e7b993d3fc1012e82e984c05db Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Thu, 19 Sep 2019 15:28:10 +0200 Subject: [PATCH] revision JCP --- Cover_Letter/CoverLetter.tex | 41 - JCP_revision/Ex-srDFT-SI.pdf | Bin 0 -> 422173 bytes JCP_revision/Ex-srDFT.bib | 12998 ++++++++++++++++ JCP_revision/Ex-srDFT.tex | 840 + JCP_revision/TOC.pdf | Bin 0 -> 42440 bytes JCP_revision/fig1.pdf | Bin 0 -> 46212 bytes JCP_revision/fig2.pdf | Bin 0 -> 48833 bytes JCP_revision/fig3.pdf | Bin 0 -> 48767 bytes JCP_revision/fig4.pdf | Bin 0 -> 52532 bytes JCP_revision/fig5a.pdf | Bin 0 -> 206779 bytes JCP_revision/fig5b.pdf | Bin 0 -> 190789 bytes JCP_revision/fig5c.pdf | Bin 0 -> 228178 bytes JCP_revision/fig6.pdf | Bin 0 -> 51637 bytes Manuscript/Ex-srDFT.tex | 6 +- Manuscript/SI/Ex-srDFT-SI.tex | 13 +- .../CNRS_logo.pdf | Bin Response_Letter/Response_Letter.tex | 75 + .../UPS_letterhead.sty | 0 .../UPS_logo.pdf | Bin 19 files changed, 13919 insertions(+), 54 deletions(-) delete mode 100644 Cover_Letter/CoverLetter.tex create mode 100644 JCP_revision/Ex-srDFT-SI.pdf create mode 100644 JCP_revision/Ex-srDFT.bib create mode 100644 JCP_revision/Ex-srDFT.tex create mode 100644 JCP_revision/TOC.pdf create mode 100644 JCP_revision/fig1.pdf create mode 100644 JCP_revision/fig2.pdf create mode 100644 JCP_revision/fig3.pdf create mode 100644 JCP_revision/fig4.pdf create mode 100644 JCP_revision/fig5a.pdf create mode 100644 JCP_revision/fig5b.pdf create mode 100644 JCP_revision/fig5c.pdf create mode 100644 JCP_revision/fig6.pdf rename {Cover_Letter => Response_Letter}/CNRS_logo.pdf (100%) create mode 100644 Response_Letter/Response_Letter.tex rename {Cover_Letter => Response_Letter}/UPS_letterhead.sty (100%) rename {Cover_Letter => Response_Letter}/UPS_logo.pdf (100%) diff --git a/Cover_Letter/CoverLetter.tex b/Cover_Letter/CoverLetter.tex deleted file mode 100644 index b079aeb..0000000 --- a/Cover_Letter/CoverLetter.tex +++ /dev/null @@ -1,41 +0,0 @@ -\documentclass[10pt]{letter} -\usepackage{UPS_letterhead,xcolor,mhchem,mathpazo,ragged2e} -\newcommand{\alert}[1]{\textcolor{red}{#1}} -\definecolor{darkgreen}{HTML}{009900} - - -\begin{document} - -\begin{letter}% -{To the Editors of the Journal of Chemical Theory and Computation} - -\opening{Dear Editors,} - -\justifying -Please find enclosed our manuscript entitled -\begin{quote} -\textit{``Chemically Accurate Excitation Energies With Small Basis Sets''}, -\end{quote} -which we would like you to consider as a Regular Article in the \textit{Journal of Chemical Theory and Computation}. -This contribution nicely fits in the \textit{``Quantum Electronic Structure''} section. - -Due to their diverse nature, the faithful description of excited states within electronic structure theory methods remains one of the grand challenges of modern theoretical chemistry. -In the present article, we show that, by combining selected configuration interaction methods and the recently proposed density-based basis set correction [see Giner et al., J. Chem. Phys. 149 (2018) 194301] one can obtain chemically-accurate vertical and adiabatic excitation energies with typically augmented double-$\zeta$ basis sets. -This nicely complements our recent investigation on ground-state properties [see Loos et al., J. Phys. Chem. Lett. 10 (2019) 2931] which has evidenced that one recovers quintuple-$\zeta$ quality atomization and correlation energies with triple-$\zeta$ basis sets for a much lower computational cost than F12 methods. -The present density-based correction relies on short-range correlation density functionals (with multideterminant reference) from range-separated density-functional theory to capture the missing part of the short-range correlation effects, a consequence of the incompleteness of the one-electron basis set. - -We suggest Sandeep Sharma, David Tew, Claudia Filippi, Eric Neuscamman, and Emmanuel Fromager as potential referees. -This contribution has never been submitted in total nor in parts to any other journal, and has been seen and approved by all authors. -We look forward to hearing from you. - -\closing{Sincerely, the authors.} - - -\end{letter} -\end{document} - - - - - - diff --git a/JCP_revision/Ex-srDFT-SI.pdf b/JCP_revision/Ex-srDFT-SI.pdf new file mode 100644 index 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Hofener and N. Schieschke and W. Klopper and A. Kohn}, + Date-Added = {2019-09-19 14:56:02 +0200}, + Date-Modified = {2019-09-19 14:59:06 +0200}, + Doi = {10.1063/1.5094434}, + Journal = {J. Chem. Phys.}, + Pages = {184110}, + Title = {The extended explicitly-correlated second- order approximate coupled-cluster singles and doubles ansatz suitable for response theory}, + Volume = {150}, + Year = {2019}} + +@article{LooGalJac-JPCL-18, + Author = {Loos, Pierre-Fran{\c c}ois and Galland, Nicolas and Jacquemin, Denis}, + Date-Added = {2019-07-01 13:58:30 +0200}, + Date-Modified = {2019-07-01 13:59:12 +0200}, + Doi = {10.1021/acs.jpclett.8b02058}, + Journal = {J. Phys. Chem. Lett.}, + Number = {16}, + Pages = {4646--4651}, + Title = {Theoretical 0--0 Energies with Chemical Accuracy}, + Volume = {9}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.8b02058}} + +@article{LooJac-JCTC-19, + Author = {P. F. Loos and D. Jacquemin}, + Date-Added = {2019-07-01 13:57:45 +0200}, + Date-Modified = {2019-07-01 14:00:29 +0200}, + Doi = {10.1021/acs.jctc.8b01103}, + Journal = {J. Chem. Theory Comput.}, + Pages = {2481--2491}, + Title = {Chemically accurate 0-0 energies with not-so-accurate excited state geometries}, + Volume = {15}, + Year = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b01103}} + +@article{LooGil-MP-10, + Author = {P. F. Loos and P. M. W. Gill}, + Date-Added = {2019-07-01 09:27:40 +0200}, + Date-Modified = {2019-08-01 12:07:15 +0200}, + Doi = {10.1080/00268976.2010.508472}, + Journal = {Mol. Phys.}, + Pages = {2527}, + Title = {Excited states of spherium}, + Volume = {108}, + Year = {2010}, + Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2010.508472}} + +@article{KutMor-ZPD-96, + Author = {W. Kutzelnigg and J. D. {Morgan III}}, + Date-Added = {2019-07-01 09:26:05 +0200}, + Date-Modified = {2019-08-01 12:05:15 +0200}, + Doi = {10.1007/BF01426405}, + Journal = {Z. Phys. 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Wloch}, + Date-Added = {2019-07-01 08:20:25 +0200}, + Date-Modified = {2019-07-01 08:21:57 +0200}, + Doi = {10.1080/00268976.2010.518573}, + Journal = {Mol. Phys.}, + Pages = {2633--2646}, + Title = {Comparison of the completely renormalized equation-of-motion coupled-cluster and Quantum Monte Carlo results for the low-lying electronic states of methylene}, + Volume = {108}, + Year = {2010}, + Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2010.518573}} + +@article{SceCafBenJacLoo-RC-19, + Author = {A. Scemama and M. Caffarel and A. Benali and D. Jacquemin and P. F. Loos}, + Date-Added = {2019-05-30 21:47:05 +0200}, + Date-Modified = {2019-08-01 12:12:37 +0200}, + Doi = {10.1016/j.rechem.2019.100002}, + Journal = {Res. 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Taylor}, + Date-Added = {2019-05-28 22:46:11 +0200}, + Date-Modified = {2019-08-01 12:14:48 +0200}, + Doi = {10.1063/1.451431}, + Journal = {J. Chem. Phys.}, + Pages = {6510-6512}, + Title = {A full CI treatment of the 1A1-3B1 separation in methylene}, + Volume = {85}, + Year = {1986}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.451431}} + +@article{Sch-Science-86, + Author = {{H. F. Schaeffer III}}, + Date-Added = {2019-05-28 22:42:40 +0200}, + Date-Modified = {2019-08-01 12:14:24 +0200}, + Doi = {10.1126/science.231.4742.1100}, + Journal = {Science}, + Pages = {1100-1107}, + Title = {Methylene: A paradigm for computational quantum chemistry}, + Year = {1986}, + Bdsk-Url-1 = {https://doi.org/10.1126/science.231.4742.1100}} + +@article{BarDelPerMat-JMS-97, + Author = {Rodney J. Bartlett and Janet E. Del Bene and S.Ajith Perera and Renee-Peloquin Mattie}, + Date-Added = {2019-05-28 13:34:13 +0200}, + Date-Modified = {2019-05-28 13:35:03 +0200}, + Doi = {https://doi.org/10.1016/S0166-1280(97)90277-3}, + Issn = {0166-1280}, + Journal = {J. Mol. Struct. (THEOCHEM)}, + Keywords = {Ammonia, Spectra, Heat of formation, Properties, Correlation effects}, + Pages = {157--168}, + Title = {Ammonia: The Prototypical Lone Pair Molecule}, + Url = {http://www.sciencedirect.com/science/article/pii/S0166128097902773}, + Volume = {400}, + Year = {1997}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0166128097902773}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0166-1280(97)90277-3}} + +@article{SchGoe-JCTC-17, + Author = {Schwabe, Tobias and Goerigk, Lars}, + Date-Added = {2019-05-28 13:33:10 +0200}, + Date-Modified = {2019-08-01 12:07:31 +0200}, + Doi = {10.1021/acs.jctc.7b00386}, + Journal = {J. Chem. Theory Comput.}, + Number = {9}, + Pages = {4307--4323}, + Title = {Time-Dependent Double-Hybrid Density Functionals with Spin-Component and Spin-Opposite Scaling}, + Volume = {13}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00386}} + +@article{RubSerMer-JCP-08, + Author = {Mercedes Rubio and Luis Serrano-Andr{\'e}s and Manuela Merch{\'a}n}, + Date-Added = {2019-05-28 12:21:04 +0200}, + Date-Modified = {2019-08-01 12:08:44 +0200}, + Doi = {10.1063/1.2837827}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {104305}, + Title = {Excited States of the Water Molecule: Analysis of the Valence and Rydberg Character}, + Volume = {128}, + Year = {2008}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2837827}} + +@article{LiPal-JCP-11, + Author = {Xiangzhu Li and Josef Paldus}, + Date-Added = {2019-05-28 12:20:10 +0200}, + Date-Modified = {2019-08-01 12:09:03 +0200}, + Doi = {10.1063/1.3595513}, + Journal = {J. Chem. Phys.}, + Number = {21}, + Pages = {214118}, + Title = {Multi-Reference State-Universal Coupled-Cluster Approaches to Electronically Excited States}, + Volume = {134}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3595513}} + +@article{CaiTozRei-JCP-00, + Author = {Zheng-Li Cai and David J. Tozer and Jeffrey R. Reimers}, + Date-Added = {2019-05-28 12:19:14 +0200}, + Date-Modified = {2019-08-01 12:08:23 +0200}, + Doi = {10.1063/1.1312826}, + Journal = {J. Chem. Phys.}, + Number = {17}, + Pages = {7084--7096}, + Title = {Time-Dependent Density-Functional Determination of Arbitrary Singlet and Triplet Excited-State Potential Energy Surfaces: Application to the Water Molecule}, + Volume = {113}, + Year = {2000}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1312826}} + +@article{PurZhaKra-JCP-09, + Author = {Purwanto, Wirawan and Zhang, Shiwei and Krakauer, Henry}, + Date-Added = {2019-05-28 12:00:39 +0200}, + Date-Modified = {2019-05-28 12:00:56 +0200}, + Doi = {10.1063/1.3077920}, + File = {/Users/loos/Zotero/storage/JDM6C32K/Purwanto et al. - 2009 - Excited state calculations using phaseless auxilia.pdf}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = mar, + Number = {9}, + Pages = {094107}, + Shorttitle = {Excited State Calculations Using Phaseless Auxiliary-Field Quantum {{Monte Carlo}}}, + Title = {Excited State Calculations Using Phaseless Auxiliary-Field Quantum {{Monte Carlo}}: {{Potential}} Energy Curves of Low-Lying {{C2}} Singlet States}, + Volume = {130}, + Year = {2009}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3077920}} + +@article{Var-JCP-08, + Author = {Varandas, A. J. C.}, + Date-Added = {2019-05-28 11:58:55 +0200}, + Date-Modified = {2019-05-28 11:59:09 +0200}, + Doi = {10.1063/1.3036115}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = dec, + Number = {23}, + Pages = {234103}, + Shorttitle = {Extrapolation to the Complete-Basis-Set Limit and the Implications of Avoided Crossings}, + Title = {Extrapolation to the Complete-Basis-Set Limit and the Implications of Avoided Crossings: {{The X $\Sigma$1g}}+, {{B $\Delta$1g}}, and {{B}}${'}$ {{$\Sigma$1g}}+ States of {{C2}}}, + Volume = {129}, + Year = {2008}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3036115}} + +@article{VarRoc-PTRSMPES-18, + Author = {Varandas, A. J. C. and Rocha, C. M. R.}, + Date-Added = {2019-05-28 11:58:55 +0200}, + Date-Modified = {2019-05-28 11:59:35 +0200}, + Doi = {10.1098/rsta.2017.0145}, + File = {/Users/loos/Zotero/storage/VP3T2AAG/Varandas and Rocha - 2018 - iCi sub ini sub ( ini =2−4) c.pdf}, + Issn = {1364-503X, 1471-2962}, + Journal = {Philos. Trans. R. Soc. Math. Phys. Eng. Sci.}, + Language = {en}, + Month = mar, + Number = {2115}, + Pages = {20170145}, + Shorttitle = {{\emph{C}} {\textsubscript{ {\emph{n}} }} ( {\emph{n}} =2-4)}, + Title = {{\emph{C}} {\textsubscript{ {\emph{n}} }} ( {\emph{n}} =2-4): Current Status}, + Volume = {376}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1098/rsta.2017.0145}} + +@article{SokCha-JCP-16, + Author = {Sokolov, Alexander Yu. and Chan, Garnet Kin-Lic}, + Date-Added = {2019-05-28 11:57:29 +0200}, + Date-Modified = {2019-05-28 11:58:02 +0200}, + Doi = {10.1063/1.4941606}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = feb, + Number = {6}, + Pages = {064102}, + Title = {A Time-Dependent Formulation of Multi-Reference Perturbation Theory}, + Volume = {144}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4941606}} + +@article{Sha-JCP-15, + Author = {Sharma, Sandeep}, + Date-Added = {2019-05-28 11:56:29 +0200}, + Date-Modified = {2019-05-28 11:56:44 +0200}, + Doi = {10.1063/1.4905237}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = jan, + Number = {2}, + Pages = {024107}, + Title = {A General Non-{{Abelian}} Density Matrix Renormalization Group Algorithm with Application to the {{C}} {\textsubscript{2}} Dimer}, + Volume = {142}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4905237}} + +@article{AbrShe-JCP-04, + Author = {Abrams, Micah L. and Sherrill, C. David}, + Date-Added = {2019-05-28 11:54:44 +0200}, + Date-Modified = {2019-05-28 11:55:26 +0200}, + Doi = {10.1063/1.1804498}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = nov, + Number = {19}, + Pages = {9211-9219}, + Shorttitle = {Full Configuration Interaction Potential Energy Curves for the {{X 1$\Sigma$g}}+, {{B 1$\Delta$g}}, and {{B}}${'}$ {{1$\Sigma$g}}+ States of {{C2}}}, + Title = {Full Configuration Interaction Potential Energy Curves for the {{X 1$\Sigma_g^+$}}, {{B 1$\Delta_g$}}, and {{B}}${'}$ {{1$\Sigma_g^+$}} States of {{C$_2$}}: {{A}} Challenge for Approximate Methods}, + Volume = {121}, + Year = {2004}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1804498}} + +@article{AbrShe-CPL-05, + Author = {Abrams, Micah L. and Sherrill, C. David}, + Date-Added = {2019-05-28 11:54:44 +0200}, + Date-Modified = {2019-05-28 11:55:38 +0200}, + Doi = {10.1016/j.cplett.2005.06.107}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Month = {Aug}, + Number = {1-3}, + Pages = {121--124}, + Publisher = {Elsevier BV}, + Title = {Important configurations in configuration interaction and coupled-cluster wave functions}, + Url = {http://dx.doi.org/10.1016/j.cplett.2005.06.107}, + Volume = {412}, + Year = {2005}, + Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.cplett.2005.06.107}} + +@article{AngCimPas-MP-12, + Author = {Angeli, Celestino and Cimiraglia, Renzo and Pastore, Mariachiara}, + Date-Added = {2019-05-28 11:53:10 +0200}, + Date-Modified = {2019-05-28 11:53:28 +0200}, + Doi = {10.1080/00268976.2012.689872}, + Issn = {0026-8976, 1362-3028}, + Journal = {Mol. Phys.}, + Language = {en}, + Month = dec, + Number = {23}, + Pages = {2963-2968}, + Shorttitle = {A Comparison of Various Approaches in Internally Contracted Multireference Configuration Interaction}, + Title = {A Comparison of Various Approaches in Internally Contracted Multireference Configuration Interaction: The Carbon Dimer as a Test Case}, + Volume = {110}, + Year = {2012}, + Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2012.689872}} + +@article{SchSilSauThi-JCP-08, + Author = {Schreiber, M. and Silva-Junior, M. R. and Sauer, S. P. A. and Thiel, W.}, + Date-Added = {2019-05-28 11:41:37 +0200}, + Date-Modified = {2019-05-28 11:42:24 +0200}, + Doi = {10.1063/1.2889385}, + Journal = {J. Chem. Phys.}, + Pages = {134110}, + Title = {Benchmarks for Electronically Excited States: CASPT2, CC2, CCSD and CC3}, + Volume = 128, + Year = 2008, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2889385}} + +@article{SilSauSchThi-MP-10, + Author = {Silva-Junior, M. R. and Sauer, S. P. A. and Schreiber, M. and Thiel, W.}, + Date-Added = {2019-05-28 11:41:37 +0200}, + Date-Modified = {2019-05-28 11:42:05 +0200}, + Doi = {10.1080/00268970903549047}, + Journal = {Mol. Phys.}, + Pages = {453--465}, + Title = {Basis Set Effects on Coupled Cluster Benchmarks of Electronically Excited States: CC3, CCSDR(3) and CC2}, + Volume = 108, + Year = 2010, + Bdsk-Url-1 = {https://doi.org/10.1080/00268970903549047}} + +@article{SilSchSauThi-JCP-10, + Author = {Silva-Junior, M. R. and Schreiber, M. and Sauer, S. P. A. and Thiel, W.}, + Date-Added = {2019-05-28 11:41:37 +0200}, + Date-Modified = {2019-05-28 11:42:45 +0200}, + Doi = {10.1063/1.3499598}, + Journal = {J. Chem. Phys.}, + Pages = {174318}, + Title = {Benchmarks of Electronically Excited States: Basis Set Effecs Benchmarks of Electronically Excited States: Basis Set Effects on CASPT2 Results}, + Volume = 133, + Year = 2010, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3499598}} + +@article{Ang-JCC-08, + Author = {C. Angeli}, + Date-Added = {2019-05-28 11:37:39 +0200}, + Date-Modified = {2019-05-28 11:39:34 +0200}, + Doi = {10.1002/jcc.21155}, + Journal = {J. Comput. Chem.}, + Pages = {1319--1333}, + Title = {On the Nature of the $\pi \rightarrow \pi^*$ Ionic Excited States: The V State of Ethene as a Prototype}, + Volume = {30}, + Year = {2008}, + Bdsk-Url-1 = {https://doi.org/10.1002/jcc.21155}} + +@article{Ang-IJQC-10, + Author = {Angeli, Celestino}, + Date-Added = {2019-05-28 11:37:39 +0200}, + Date-Modified = {2019-05-28 11:38:19 +0200}, + Doi = {10.1002/qua.22597}, + Issn = {00207608, 1097461X}, + Journal = {Int. J. Quantum Chem.}, + Language = {en}, + Pages = {2436-2447}, + Title = {An Analysis of the Dynamic $\sigma$ Polarization in the {{V}} State of Ethene}, + Year = {2010}, + Bdsk-Url-1 = {https://doi.org/10.1002/qua.22597}} + +@article{DadSmaBooAlaFil-JCTC-12, + Author = {Daday, Csaba and Smart, Simon and Booth, George H. and Alavi, Ali and Filippi, Claudia}, + Date-Added = {2019-05-28 11:37:39 +0200}, + Date-Modified = {2019-05-28 11:39:00 +0200}, + Doi = {10.1021/ct300486d}, + File = {/Users/loos/Zotero/storage/APCJKTM8/Daday et al. - 2012 - Full Configuration Interaction Excitations of Ethe.pdf}, + Issn = {1549-9618, 1549-9626}, + Journal = {J. Chem. Theory. Comput.}, + Language = {en}, + Month = nov, + Number = {11}, + Pages = {4441-4451}, + Shorttitle = {Full {{Configuration Interaction Excitations}} of {{Ethene}} and {{Butadiene}}}, + Title = {Full {{Configuration Interaction Excitations}} of {{Ethene}} and {{Butadiene}}: {{Resolution}} of an {{Ancient Question}}}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct300486d}} + +@article{SerMarNebLinRoo-JCP-93, + Author = {{Serrano-Andr\'es}, Luis and Merch\'an, Manuela and Nebot-Gil, Ignacio and Lindh, Roland and Roos, Bj\"orn O.}, + Date-Added = {2019-05-28 11:37:39 +0200}, + Date-Modified = {2019-05-28 11:40:06 +0200}, + Doi = {10.1063/1.465071}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = feb, + Number = {4}, + Pages = {3151-3162}, + Shorttitle = {Towards an Accurate Molecular Orbital Theory for Excited States}, + Title = {Towards an Accurate Molecular Orbital Theory for Excited States: {{Ethene}}, Butadiene, and Hexatriene}, + Volume = {98}, + Year = {1993}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.465071}} + +@article{WibOliTru-JPCA-02, + Author = {Wiberg, K. B. and de Oliveria, A. E. and Trucks, G.}, + Date-Added = {2019-05-28 11:37:39 +0200}, + Date-Modified = {2019-05-28 11:38:07 +0200}, + Doi = {10.1021/jp014123x}, + Journal = {J. Phys. Chem. A}, + Pages = {4192--4199}, + Title = {A Comparison of the Electronic Transition Energies for Ethene, Isobutene, Formaldehyde, and Acetone Calculated Using RPA, TDDFT, and EOM-CCSD. Effect of Basis Sets}, + Volume = {106}, + Year = 2002, + Bdsk-Url-1 = {https://doi.org/10.1021/jp014123x}} + +@article{BarPaiLis-JCP-04, + Author = {M. Barbatti and J. Paier and H. Lischka}, + Date-Added = {2019-05-28 11:32:07 +0200}, + Date-Modified = {2019-05-28 11:36:03 +0200}, + Doi = {10.1063/1.1807378}, + Journal = {J. Chem. Phys.}, + Pages = {11614}, + Title = {Photochemistry Of Ethylene: A Multireference Configuration Interaction Investigation Of The Excited-State Energy Surfaces}, + Volume = {121}, + Year = {20004}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1807378}} + +@article{ChiHolAdaOttUmrShaZim-JPCA-18, + Author = {Chien, Alan D. and Holmes, Adam A. and Otten, Matthew and Umrigar, C. J. and Sharma, Sandeep and Zimmerman, Paul M.}, + Date-Added = {2019-05-28 11:32:07 +0200}, + Date-Modified = {2019-05-28 11:33:45 +0200}, + Doi = {10.1021/acs.jpca.8b01554}, + File = {/Users/loos/Zotero/storage/J96RZ7JP/Chien et al. - 2018 - Excited States of Methylene, Polyenes, and Ozone f.pdf}, + Issn = {1089-5639, 1520-5215}, + Journal = {J. Phys. Chem. A}, + Language = {en}, + Month = mar, + Number = {10}, + Pages = {2714--2722}, + Title = {Excited {{States}} of {{Methylene}}, {{Polyenes}}, and {{Ozone}} from {{Heat}}-{{Bath Configuration Interaction}}}, + Volume = {122}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.8b01554}} + +@article{FelPetDav-JCP-14, + Author = {David Feller and Kirk A. Peterson and Ernest R. Davidson}, + Date-Added = {2019-05-28 11:32:07 +0200}, + Date-Modified = {2019-05-28 11:34:05 +0200}, + Doi = {10.1063/1.4894482}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {104302}, + Title = {A Systematic Approach to Vertically Excited States of Ethylene Using Configuration Interaction and Coupled Cluster Techniques}, + Volume = {141}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4894482}} + +@article{WatGwaBar-JCP-96, + Author = {Watts, John D. and Gwaltney, Steven R. and Bartlett, Rodney J.}, + Date-Added = {2019-05-28 11:32:07 +0200}, + Date-Modified = {2019-05-28 11:34:37 +0200}, + Doi = {10.1063/1.471988}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = oct, + Number = {16}, + Pages = {6979-6988}, + Title = {Coupled-cluster Calculations of the Excitation Energies of Ethylene, Butadiene, and Cyclopentadiene}, + Volume = {105}, + Year = {1996}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.471988}} + +@article{Koh-JCP-09, + Author = {A. Kohn}, + Date-Added = {2019-05-25 17:49:32 +0200}, + Date-Modified = {2019-05-25 17:49:58 +0200}, + Doi = {10.1063/1.3079543}, + Journal = {J. Chem. Phys.}, + Pages = {104104}, + Title = {A modified ansatz for explicitly correlated coupled-cluster wave functions that is suitable for response theory}, + Volume = {130}, + Year = {2009}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3079543}} + +@article{ShiWer-JCP-11, + Author = {T. Shiozaki and H.-J. Werner}, + Date-Added = {2019-05-25 17:44:44 +0200}, + Date-Modified = {2019-05-25 17:44:44 +0200}, + Doi = {10.1063/1.3587632}, + Journal = {J. Chem. Phys.}, + Pages = {184104}, + Title = {Explicitly correlated multireference configuration interaction with multiple reference functions: Avoided crossings and conical intersections}, + Volume = {134}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3587632}} + +@article{ShiWer-JCP-10, + Author = {T. Shiozaki and H.-J. Werner}, + Date-Added = {2019-05-25 17:43:35 +0200}, + Date-Modified = {2019-05-25 17:45:09 +0200}, + Doi = {10.1063/1.3489000}, + Journal = {J. Chem. Phys.}, + Pages = {141103}, + Title = {Communication: Second-order multireference perturbation theory with explicit correlation: CASPT2-F12}, + Volume = {133}, + Year = {2010}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3587632}} + +@article{ShiKniWer-JCP-11, + Author = {T. Shiozaki and G. Knizia and H.-J. Werner}, + Date-Added = {2019-05-25 17:42:40 +0200}, + Date-Modified = {2019-05-25 17:42:40 +0200}, + Doi = {10.1063/1.3528720}, + Journal = {J. Chem. Phys.}, + Pages = {034113}, + Title = {Explicitly correlated multireference configuration interaction: MRCI-F12}, + Volume = {134}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3528720}} + +@article{ShiWer-MP-13, + Author = {T. Shiozaki and H.-J. Werner}, + Date-Added = {2019-05-25 17:38:57 +0200}, + Date-Modified = {2019-05-25 17:44:22 +0200}, + Doi = {10.1080/00268976.2013.779393}, + Journal = {Mol. Phys.}, + Pages = {607--630}, + Title = {Multireference explicitly correlated F12 theories}, + Volume = {111}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2013.779393}} + +@article{NeiHatKlo-JCP-06, + Author = {C. Neiss and C. Hattig and W. Klopper}, + Date-Added = {2019-05-25 17:37:42 +0200}, + Date-Modified = {2019-05-25 17:38:41 +0200}, + Doi = {10.1063/1.2335443}, + Journal = {J. Chem. Phys.}, + Pages = {064111}, + Title = {Extensions of r12 corrections to CC2-R12 for excited states}, + Volume = {125}, + Year = {2006}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2335443%F4%8F%B0%83}} + +@article{HanKoh-JCP-09, + Author = {M. Hanauer and A. Kohn}, + Date-Added = {2019-05-25 17:36:39 +0200}, + Date-Modified = {2019-05-25 17:37:31 +0200}, + Doi = {10.1063/1.3238237}, + Journal = {J. Chem. 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Giner}, + Date-Added = {2019-05-19 21:51:45 +0200}, + Date-Modified = {2019-05-31 09:36:13 +0200}, + Doi = {10.1021/acs.jpclett.9b01176}, + Journal = {J. Phys. Chem. Lett.}, + Pages = {2931--2937}, + Title = {A Density-Based Basis-Set Correction for Wave Function Theory}, + Volume = {10}, + Year = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.9b01176}} + +@article{MaWer-WIREs-18, + Author = {Q. Ma and H.-J. Werner}, + Date-Added = {2019-05-08 10:32:33 +0200}, + Date-Modified = {2019-08-01 11:53:58 +0200}, + Doi = {10.1002/wcms.1371}, + Journal = {WIREs Comput. Mol. Sci.}, + Pages = {e1371}, + Title = {Explicitly Correlated Local Coupled‐Cluster Methods Using Pair Natural Orbitals}, + Volume = {8}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1002/wcms.1371}} + +@article{GruHirOhnTen-JCP-17, + Author = {A. Gr\"uneis and S. Hirata and Y.-Y. Ohnishi and S. 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Phys.}, + Number = {2}, + Pages = {024103}, + Shorttitle = {Three-and Four-Electron Integrals Involving {{Gaussian}} Geminals}, + Title = {Three-and Four-Electron Integrals Involving {{Gaussian}} Geminals: {{Fundamental}} Integrals, Upper Bounds, and Recurrence Relations}, + Volume = {147}, + Year = {2017}} + +@article{FelPet-JCP-09, + Author = {D. Feller and K. A. Peterson}, + Date-Added = {2019-04-07 20:41:03 +0200}, + Date-Modified = {2019-05-13 20:57:02 +0200}, + Doi = {10.1063/1.478747}, + Journal = {J. Chem. Phys.}, + Pages = {8384}, + Title = {Re-Examination Of Atomization Energies For The Gaussian-2 Set Of Molecules}, + Volume = {110}, + Year = {1999}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.478747}} + +@article{FelPetDix-JCP-08, + Author = {D. Feller and K. A. Peterson and D. A. Dixon}, + Date-Added = {2019-04-07 20:39:13 +0200}, + Date-Modified = {2019-05-13 20:56:36 +0200}, + Doi = {10.1063/1.3008061}, + Journal = {J. Chem. 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With such a wave function, the correlation effects can be treated differently in atomic and binding regions. In the case of the FH molecule, no atomic core Jastrow was used and two different valence Jastrow factors (one for the lone pairs paying a role in the bond and the other one for the $\sigma$-bond) were introduced. The resulting binding energy was essentially exact within error bars. Combining the various VB wave functions discussed in this work with this multi-Jastrow approach is presently under investigation.}} + +@misc{BraTouCafUmr-JJJ-XX-note, + Note = {In the condensed-matter community, ``stricly localized orbitals'' often refers to orbitals that vanish exactly at some finite distance. In the present work, ``stricly localized orbitals'' is employed in the sense usually used in the quantum chemistry community, i.e. orbitals expanded on Gaussian or Slater basis functions centered on a single atom. Thus, these orbitals vanish exactly only at infinite distance.}} + +@article{BreAda-JCP-11, + Author = {E. Br\'emond and C. Adamo}, + Journal = {J. Chem. Phys.}, + Pages = {024106}, + Volume = {135}, + Year = {2011}} + +@article{BreBou-PRB-96, + Author = {J. L. Bretonnet and M. Boulahbak}, + Journal = {Phys. Rev. B}, + Pages = {6859}, + Volume = {{53}}, + Year = {1996}} + +@incollection{BreCepRey-INC-01, + Author = {D. Bressanini and D. M. Ceperley and P. Reynolds}, + Booktitle = {Recent Advances in Quantum Monte Carlo Methods, II}, + Editor = {S. Rothstein}, + Publisher = {World Scientific}, + Title = {What do we know about wave function nodes?}, + Year = {2001}} + +@article{BreMelMor-PRA-98, + Author = {D. Bressanini and M. Mella and G. Morosi}, + Journal = {Phys. Rev. A}, + Pages = {1678}, + Volume = {57}, + Year = {1998}} + +@article{BreMorTar-JCP-05, + Author = {D. Bressanini and G. Morosi and S. Tarasco}, + Journal = {J. Chem. Phys.}, + Pages = {204109}, + Volume = {123}, + Year = {2005}} + +@article{BroDevLem-PRB-80, + Author = {F. Brosens and J. T. Devreese and L. F. Lemmens}, + Journal = {Phys. Rev. B}, + Pages = {1363}, + Volume = {{21}}, + Year = {1980}} + +@article{BroPanSto-PRL-09, + Author = {Christian Brouder and Gianluca Panati and Gabriel Stoltz}, + Journal = {Phys. Rev. Lett.}, + Pages = {230401}, + Volume = {103}, + Year = {2009}} + +@article{BroTraLopNee-JCP-07, + Author = {M. D. Brown and J. R. Trail and P. L\'opez R\'ios and R. J. Needs}, + Journal = {J. Chem. Phys.}, + Pages = {224110}, + Title = {Energies of the first row atoms from quantum Monte Carlo}, + Volume = {126}, + Year = {2007}} + +@article{BroYinLor-SR-13, + Author = {V. Brosco and Z.-J. Ying and J. Lorenzana}, + Journal = {Sci. Rep.}, + Pages = {2172}, + Volume = {3}, + Year = {2013}} + +@article{BruHamNea-JCP-15, + Author = {F. Bruneval and S. M. Hamed and J. B. Neaton}, + Journal = {J. Chem. Phys.}, + Pages = {244101}, + Volume = {142}, + Year = {2015}} + +@article{BruProKroBre-JCP-17, + Author = {Iulia Emilia Brumboiu and Georgia Prokopiou and Leeor Kronik and Barbara Brena}, + Journal = {J. Chem. Phys.}, + Pages = {044301}, + Volume = {147}, + Year = {2017}} + +@phdthesis{Bru-THESIS-05, + Author = {F. Bruneval}, + School = {Ecole Polytechnique}, + Year = {2005}} + +@article{BuiBae-MP-02, + Author = {M. A. Buijse and E. J. Baerends}, + Journal = {Mol. Phys.}, + Pages = {401}, + Volume = {100}, + Year = {2002}} + +@article{BurCruLam-JCP-98, + Author = {K. Burke and F. G. Cruz and K.-C. Lam}, + Journal = {J. Chem. Phys}, + Pages = {8161}, + Volume = {109}, + Year = {1998}} + +@article{BurErnPer-CPL-97, + Author = {K. Burke and M. Ernzerhof and J. P. Perdew}, + Journal = {Chem. Phys. Lett.}, + Pages = {115}, + Volume = {265}, + Year = {1997}} + +@article{BurFilDol-JCP-07, + Author = {M. Burkatzki and C. Filippi and M. Dolg}, + Journal = {J. Chem. Phys.}, + Pages = {234105}, + Volume = {126}, + Year = {2007}} + +@article{Bur-JCP-12, + Author = {K. Burke}, + Journal = {J. Chem. Phys.}, + Pages = {150901}, + Title = {{Perspective on density functional theory}}, + Volume = {136}, + Year = {2012}} + +@article{BurPerErn-JCP-98, + Author = {K. Burke and J. P. Perdew and M. Ernzerhof}, + Journal = {J. Chem. Phys}, + Pages = {3760}, + Volume = {109}, + Year = {1998}} + +@article{BurPer-IJQC-95, + Author = {K. Burke and J. P. Perdew}, + Journal = {Int. J. Quantum. Chem.}, + Pages = {199}, + Volume = {{56}}, + Year = {1995}} + +@article{BurPerLan-PRL-94, + Author = {K. Burke and J. P. Perdew and D. C. Langreth}, + Journal = {Phys. Rev. Lett.}, + Pages = {1283}, + Volume = {73}, + Year = {1994}} + +@article{BurPerLev-PRA-96, + Author = {K. Burke and J. P. Perdew and M. Levy}, + Journal = {Phys. Rev. A}, + Pages = {R2915}, + Volume = {53}, + Year = {1996}} + +@inbook{BurPerWan-INC-98, + Address = {NY}, + Author = {Kieron Burke and John P. Perdew and Y. Wang}, + Booktitle = {Electronic Density Functional Theory: Recent Progress and New Directions}, + Date-Modified = {2013-02-12 00:16:04 +0000}, + Editor = {J. F. Dobson and G. Vignale and M. P. Das}, + Organization = {Plenum}, + Pages = {81}, + Pub-Num = {34}, + Publisher = {Plenum}, + Title = {Derivation of a generalized gradient approximation: The PW91 density functional}, + Url = {http://link.springer.com/chapter/10.1007%2F978-1-4899-0316-7_7}, + Year = {1997}, + Bdsk-Url-1 = {http://link.springer.com/chapter/10.1007%2F978-1-4899-0316-7_7}} + +@article{BygAllMan-JCP-12, + Author = {P. J. Bygrave and N. L. Allan and F. R. Manby}, + Journal = {J. Chem. Phys.}, + Pages = {164102}, + Volume = {137}, + Year = {2012}} + +@article{BylKle-PRB-90, + Author = {D. M. Bylander and L. Kleinman}, + Journal = {Phys. Rev. B}, + Pages = {7868}, + Volume = {41}, + Year = {1990}} + +@article{ByrCotMon-JCP-11, + Author = {{J. N. Byrd, R. C\^ot\'e, and J. A. 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Caffarel and P. Claverie}, + Doi = {10.1063/1.454228}, + Journal = {J. Chem. Phys.}, + Keywords = {QUANTUM STATISTICAL MECHANICS; MONTE CARLO METHOD; FERMIONS; FEYNMAN PATH INTEGRAL; SCHROEDINGER EQUATION}, + Number = {2}, + Pages = {1100-1109}, + Publisher = {AIP}, + Title = {{Development of a pure diffusion quantum Monte Carlo method using a full generalized Feynman--Kac formula. II. Applications to simple systems}}, + Volume = {88}, + Year = {1988}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.454228}} + +@article{CaiRei-JCP-00, + Author = {Z.-L. Cai and J. R. Reimers}, + Journal = {J. Chem. Phys.}, + Pages = {527}, + Volume = {112}, + Year = {2000}} + +@article{CaiZanKitKocKreScr-PRA-05, + Author = {J. Caillat and J. Zanghellini and M. Kitzler and O. Koch and W. Kreuzer and A. Scrinzi}, + Journal = {Phys. Rev. A}, + Pages = {012712}, + Volume = {71}, + Year = {2005}} + +@article{CalSor-PRB-98, + Author = {{M. Calandra Buonaura and S. Sorella}}, + Journal = {Phys. Rev. B}, + Pages = {11446}, + Title = {{Numerical study of the two-dimensional Heisenberg model using a Green function Monte Carlo technique with a fixed number of walkers}}, + Volume = {57}, + Year = {1998}} + +@article{CanBoyTha-JCP-93, + Author = {N. M. Cann and R. J. Boyd and A. J. Thakkar}, + Journal = {J. Chem. Phys.}, + Pages = {7132}, + Volume = {98}, + Year = {1993}} + +@article{CanMou-NL-14, + Author = {Eric Canc\`es and Nahia Mourad}, + Journal = {Nonlinearity}, + Number = {9}, + Pages = {1999}, + Title = {A mathematical perspective on density functional perturbation theory}, + Volume = {27}, + Year = {2014}} + +@article{CanPer-JCP-08, + Author = {E. Canc\`es and K. Pernal}, + Journal = {J. Chem. Phys.}, + Pages = {134108}, + Title = {{Projected gradient algorithms for Hartree-Fock and density matrix functional theory calculations}}, + Volume = {128}, + Year = {2008}} + +@article{CapNalPar-JCP-82, + Author = {Joseph F. Capitani and Roman F. Nalewajski and Robert G. Parr}, + Journal = {The Journal of Chemical Physics}, + Keywords = {MOLECULES; MOLECULAR STRAUCTURE; FUNCTIONALS; BORN–OPPENHEIMER APPROXIMATION; GROUND STATES; HAMILTONIANS; ELECTRON DENSITY; NUCLEI; ELECTRIC FIELDS; EXCITED STATES; BOUND STATE; USES}, + Number = {1}, + Pages = {568-573}, + Publisher = {AIP}, + Title = {Non-Born--Oppenheimer density functional theory of molecular systems}, + Url = {http://link.aip.org/link/?JCP/76/568/1}, + Volume = {76}, + Year = {1982}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/76/568/1}} + +@article{CarGod-JCP-88, + Author = {{E. A. Carter and W. A. Goddard III}}, + Journal = {J. Chem. Phys.}, + Pages = {3132}, + Volume = {88}, + Year = {1988}} + +@article{CarSilMet-JCP-79, + Author = {D. P. Carroll and H. J. Silverstone and R. M. Metzger}, + Journal = {J. Chem. Phys.}, + Pages = {4142}, + Volume = {71}, + Year = {1979}} + +@article{CarTruGag-JCTC-15, + Author = {R. K. Carlson and D. G. Truhlar and L. Gagliardi}, + Journal = {J. Chem. Theory Comput.}, + Pages = {4077}, + Volume = {11}, + Year = {2015}} + +@article{CarTruGag-JPCA-17, + Author = {R. K. Carlson and D. G. Truhlar and L. Gagliardi}, + Journal = {J. Phys. Chem. A}, + Pages = {5540}, + Volume = {121}, + Year = {2017}} + +@article{CasAttSor-JCP-04, + Author = {Michele Casula and Claudio Attaccalite and Sandro Sorella}, + Journal = {J. Chem. Phys.}, + Pages = {7110}, + Title = {Correlated geminal wave function for molecules: An efficient resonating valence bond approach}, + Volume = {121}, + Year = {2004}} + +@article{CasGutGuaGadSalDau-JCP-00, + Author = {M. E. Casida and F. Gutierrez and J. Guan and F.-X. Gadea and D. Salahub and J.-P. Daudey}, + Journal = {J. Chem. Phys.}, + Pages = {7062}, + Volume = {113}, + Year = {2000}} + +@article{CasHui-ARPC-12, + Author = {M. E. Casida and M. Huix-Rotllant}, + Journal = {Annu. Rev. Phys. Chem.}, + Pages = {287}, + Title = {Progress in Time-Dependent Density-Functional Theory}, + Volume = {63}, + Year = {2012}} + +@incollection{CasHui-TCC-15, + Author = {M. E. Casida and M. Huix-Rotllant}, + Booktitle = {Density-Functional Methods for Excited States}, + Doi = {10.1007/128_2015_632}, + Editor = {N. Ferr\'e and M. Filatov and M. Huix-Rotllant}, + Publisher = {Springer}, + Series = {Topics in Current Chemistry}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1007/128_2015_632}} + +@incollection{Cas-INC-95, + Address = {Singapore}, + Author = {M. E. Casida}, + Booktitle = {Recent Advances in Density Functional Methods, Part I}, + Editor = {D. P. Chong}, + Pages = {155}, + Publisher = {World Scientific}, + Year = {1995}} + +@article{CasJamCasSal-JCP-98, + Author = {M. E. Casida and C. Jamorski and K. C. Casida and D. R. Salahub}, + Journal = {J. Chem. Phys.}, + Pages = {4439}, + Volume = {108}, + Year = {1998}} + +@article{Cas-JCP-05, + Author = {M. E. 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Phys.}, + Pages = {4710}, + Volume = {110}, + Year = {1999}} + +@article{ChaMao-CPL-12, + Author = {Jeng-Da Chai and Shan-Ping Mao}, + Journal = {Chem. Phys. Lett.}, + Pages = {121}, + Volume = {538}, + Year = {2012}} + +@misc{Cha-PROG-XX, + Note = {CHAMP, a quantum Monte Carlo program written by C. J. Umrigar, C. Filippi and J. Toulouse, \url{http://pages.physics.cornell.edu/~cyrus/champ.html}}} + +@article{ChaStoWerLei-MP-10, + Author = {Sylvain Chabbal and Hermann Stoll and Hans-Joachim Werner and Thierry Leininger}, + Journal = {Mol. Phys.}, + Pages = {3373}, + Volume = {108}, + Year = {2010}} + +@article{CheMusAngRei-CPL-12, + Author = {E. Chermak and B. Mussard and J. G. \'Angy\'an and P. Reinhardt}, + Journal = {Chem. Phys. Lett.}, + Pages = {162}, + Volume = {550}, + Year = {2012}} + +@article{ChenWu-JPCA-09, + Author = {Z. Chen and J. Song and S. Shaik and P. C. Hiberty and W. Wu}, + Journal = {J. Phys. Chem. 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Cundari}, + Pages = {91-165}, + Publisher = {Wiley, Hoboken}, + Title = {Excited states from time-dependent density functional theory}, + Year = {2009}} + +@article{EllGolCanMai-CP-11, + Author = {P. Elliot and S. Goldson and C. Canahui and N. T. Maitra}, + Journal = {Chem. Phys.}, + Pages = {110}, + Title = {{Perspectives on double-excitations in TDDFT}}, + Volume = {391}, + Year = {2011}} + +@article{Ell-JPB-77, + Author = {D. E. Ellis}, + Journal = {J. Phys. B,}, + Volume = {10}, + Year = {1977}} + +@article{ElsHobFraSuhKax-JCP-01, + Author = {M. Elstner and P. Hobza and T. Frauenheim and S. Suhai and E. Kaxiras}, + Journal = {J. Chem. Phys.}, + Pages = {5149}, + Volume = {114}, + Year = {2001}} + +@article{EmaGarRamLopFerMeiPal-JCC-03, + Author = {{I. Ema, J. M. Garc\'ia de la Vega, G. Ram\'irez, R. L\'opez, J. Fern\'andez Rico, H. Meissner and J. Paldus}}, + Journal = {J. Comput. Chem.}, + Pages = {859}, + Volume = {24}, + Year = {2003}} + +@article{EmaGarRamLopFerMeiPal-JCC-03_fr, + Author = {{I. Ema, J. M. Garc\'ia de la Vega, G. Ram\'irez, R. L\'opez, J. Fern\'andez Rico, H. Meissner et J. Paldus}}, + Journal = {J. Comput. Chem.}, + Pages = {859}, + Volume = {24}, + Year = {2003}} + +@article{EngBon-IJMPB-01, + Author = {E. Engel and A. F. Bonetti}, + Journal = {Int. J. Mod. Phys. B}, + Pages = {1703}, + Volume = {15}, + Year = {2001}} + +@article{EngDre-JCC-99, + Author = {E. Engel and R. M. Dreizler}, + Journal = {J. Comput. Chem.}, + Pages = {31}, + Volume = {20}, + Year = {1999}} + +@incollection{EngDre-TCC-96, + Address = {Berlin}, + Author = {E. Engel and R. M. Drezler}, + Booktitle = {Density-Functional Theory II, Topics in Current Chemistry Vol. 181}, + Editor = {R. F. Nalewajski}, + Pages = {1}, + Publisher = {Springer}, + Year = {1996}} + +@article{EngHocDre-PRA-00, + Author = {E. Engel and A. H\"ock and R. M. Dreizler}, + Journal = {Phys. Rev. A}, + Pages = {032502}, + Volume = {61}, + Year = {2000}} + +@incollection{Eng-INC-02, + Author = {E. Engel}, + Booktitle = {Relativistic Electronic Structure Theory, Part 1: Fundamentals}, + Editor = {P. Schwerdtfeger}, + Pages = {523-621}, + Publisher = {Elsevier}, + Series = {Theoretical and Computational Chemistry, Vol. 11}, + Year = {2002}} + +@incollection{Eng-INC-03, + Address = {Berlin}, + Author = {E. Engel}, + Booktitle = {A Primer in Density Functional Theory}, + Editor = {C. Fiolhais and F. Nogueira and M. A. L. Marques}, + Pages = {56-122}, + Publisher = {Springer}, + Series = {Vol. 620 of Lecture Notes in Physics}, + Year = {2003}} + +@article{EngJiaFac-PRA-05, + Author = {{E. Engel, H. Jiang, and A. Facco Bonetti}}, + Journal = {Phys. Rev. A}, + Pages = {052503}, + Volume = {72}, + Year = {2005}} + +@article{EngKelDre-PRA-96, + Author = {{E. Engel, S. Keller, and R. M. Dreizler}}, + Journal = {Phys. Rev. A}, + Pages = {1367}, + Volume = {53}, + Year = {1996}} + +@article{EngKelFacMulDre-PRA-95, + Author = {{E. Engel, S. Keller, A. Facco Bonetti, H. M\"uller, and R. M. Dreizler}}, + Journal = {Phys. Rev. A}, + Pages = {2750}, + Volume = {52}, + Year = {1995}} + +@incollection{EngMulSpeDre-INC-95, + Address = {New York}, + Author = {E. Engel and H. M\"uller and C. Speicher and R. M. Dreizler}, + Booktitle = {Density Functional Theory, Vol. 337 of NATO ASI Series B}, + Editor = {E. K. U. Gross and R. M. Dreizler}, + Pages = {65}, + Publisher = {Plenum}, + Year = {1995}} + +@article{Eng-PRA-95, + Author = {E. Engel}, + Journal = {Phys. Rev. A}, + Pages = {1159}, + Volume = {{51}}, + Year = {1995}} + +@article{EngVos-PRB-93, + Author = {E. Engel and S. H. Vosko}, + Journal = {Phys. Rev. B}, + Pages = {13164}, + Volume = {{47}}, + Year = {1993}} + +@article{ErhBleGor-PRL-16, + Author = {J. Erhard and P. Bleiziffer and A. G\"orling}, + Journal = {Phys. Rev. Lett.}, + Pages = {143002}, + Volume = {117}, + Year = {2016}} + +@article{ErnBurPer-JCP-96, + Author = {M. Ernzerhof and K. Burke and J. P. Perdew}, + Journal = {J. Chem. Phys.}, + Pages = {2798}, + Volume = {105}, + Year = {1996}} + +@article{Ern-CPL-96, + Author = {M. Ernzerhof}, + Journal = {Chem. Phys. Lett.}, + Pages = {499}, + Volume = {263}, + Year = {1996}} + +@article{ErnPerBur-IJQC-97, + Author = {M. Ernzerhof and J. P. Perdew and K. Burke}, + Journal = {Int. J. Quantum Chem.}, + Pages = {285}, + Volume = {64}, + Year = {1997}} + +@incollection{ErnPerBur-INC-96, + Address = {Berlin}, + Author = {M. Ernzerhof and J. P. Perdew, and K. Burke}, + Booktitle = {Density Functional Theory}, + Editor = {R. Nalewajski}, + Publisher = {Springer-Verlag}, + Year = {1996}} + +@article{ErnPer-JCP-98, + Author = {M. Ernzerhof and J. P. Perdew}, + Journal = {J. Chem. Phys.}, + Pages = {3313}, + Volume = {{109}}, + Year = {1998}} + +@article{ErnScu-JCP-99a, + Author = {M. Ernzerhof and G. E. Scuseria}, + Journal = {J. Chem. Phys.}, + Pages = {5029}, + Volume = {110}, + Year = {1999}} + +@article{EshBatFur-TCA-12, + Affiliation = {Department of Chemistry, University of California, 1102 Natural Sciences II, Irvine, CA 92697-2025, USA}, + Author = {Eshuis, Henk and Bates, Jefferson and Furche, Filipp}, + Issue = {1}, + Journal = {Theor. Chem. Acc.}, + Keyword = {Chemistry and Materials Science}, + Optnote = {10.1007/s00214-011-1084-8}, + Opturl = {http://dx.doi.org/10.1007/s00214-011-1084-8}, + Pages = {1084}, + Publisher = {Springer Berlin / Heidelberg}, + Title = {Electron correlation methods based on the random phase approximation}, + Volume = {131}, + Year = {2012}} + +@article{EshFur-JCP-12, + Author = {H. Eshuis and F. Furche}, + Journal = {J. Chem. Phys.}, + Pages = {084105}, + Volume = {136}, + Year = {2012}} + +@article{EshFur-JPCL-11, + Author = {H. Eshuis and F. Furche}, + Journal = {J. Phys. Chem. Lett.}, + Pages = {983}, + Volume = {2}, + Year = {2011}} + +@article{EshYarFur-JCP-10, + Author = {Henk Eshuis and Julian Yarkony and Filipp Furche}, + Journal = {J. Chem. Phys.}, + Pages = {234114}, + Volume = {132}, + Year = {2010}} + +@article{EvaShuTul-JPCA-13, + Author = {F. A. Evangelista and P. Shushkov and J. C. Tully}, + Journal = {J. Phys. Chem. A}, + Pages = {7378}, + Volume = {117}, + Year = {2013}} + +@article{Ewa-AP-21, + Author = {P. P. Ewald}, + Journal = {Ann. Phys.}, + Pages = {253}, + Volume = {{64}}, + Year = {1921}} + +@misc{exp_2nd_excited_state, + Note = {Le r{\'e}sultat exp{\'e}rimental dans l'article de Alijah et Duxbury (1.411 eV) a {\'e}t{\'e} corrig{\'e} pour enlever l'{\'e}nergie de point z{\'e}ro en utilisant les calculs FCI/TZ2P de Sherrill et al. (0.004 eV).}} + +@article{FabBouDucAttBla-JCP-13, + Author = {C. Faber and P. Boulanger and I. Duchemin and C. Attaccalite and X. Blase}, + Journal = {J. Chem. Phys.}, + Pages = {194308}, + Volume = {139}, + Year = {2013}} + +@article{FabDel-JCP-07, + Author = {{E. Fabiano and F. Della Sala}}, + Journal = {J. Chem. Phys.}, + Pages = {214102}, + Volume = {126}, + Year = {2007}} + +@article{FabDel-TCA-12, + Author = {{E. Fabiano and F. Della Sala}}, + Journal = {Theor. Chem. Acc.}, + Pages = {1278}, + Volume = {131}, + Year = {2012}} + +@article{FabDucDeuBla-PRB-12, + Author = {C. Faber and I. Duchemin and T. Deutsch and X. Blase}, + Journal = {Phys. Rev. B}, + Pages = {155315}, + Volume = {86}, + Year = {2012}} + +@article{FacEngSchDre-PRL-01, + Author = {{A. Facco Bonetti, E. Engel, R. N. Schmid, and R. M. Dreizler}}, + Journal = {Phys. Rev. Lett.}, + Pages = {2241}, + Volume = {86}, + Year = {2001}} + +@article{FacEngSchDre-PRL-03, + Author = {{A. Facco Bonetti, E. Engel, R. N. Schmid, and R. M. Dreizler}}, + Journal = {Phys. Rev. Lett.}, + Pages = {219302}, + Volume = {90}, + Year = {2003}} + +@incollection{Fah-INC-99, + Address = {Dordrecht}, + Author = {S. Fahy}, + Booktitle = {Quantum Monte Carlo Methods in Physics and Chemistry}, + Editor = {M. P. Nightingale and C. J. Umrigar}, + Pages = {101}, + Publisher = {Kluwer}, + Series = {NATO ASI Ser. C 525}, + Year = {1999}} + +@article{FarHeiEngRob-PRB-93, + Author = {B. Farid and V. Heine and G. E. Engel and I. J. Robertson}, + Journal = {Phys. Rev. B}, + Pages = {11602}, + Volume = {{48}}, + Year = {1993}} + +@article{FasCorSanTru-JPCA-99, + Author = {P. L. Fast and J. Corchado and M. L. Sanchez and D. G. Truhlar}, + Journal = {J. Phys. Chem. A}, + Pages = {3139}, + Volume = {103}, + Year = {1999}} + +@article{FasSanTru-JCP-99, + Author = {P. L. Fast and M. L. S\'anchez and D. G. Truhlar}, + Journal = {J. Chem. Phys.}, + Pages = {2921}, + Volume = {111}, + Year = {1999}} + +@article{Fel-JCC-96, + Author = {D. Feller}, + Journal = {J. Comput. Chem.}, + Pages = {1571}, + Volume = {17}, + Year = {1996}} + +@article{Fel-JCP-13, + Author = {D. Feller}, + Journal = {J. Chem. Phys.}, + Pages = {074103}, + Volume = {138}, + Year = {2013}} + +@article{Fel-JCP-92, + Author = {D. Feller}, + Journal = {J. Chem. Phys.}, + Pages = {6104}, + Volume = {96}, + Year = {1992}} + +@article{Fel-JCP-93, + Author = {D. Feller}, + Journal = {J. Chem. Phys.}, + Pages = {7059}, + Volume = {98}, + Year = {1993}} + +@article{FelPetHil-JCP-10, + Author = {D. Feller and K. A. Peterson and J. G. Hill}, + Journal = {J. Chem. Phys.}, + Pages = {184102}, + Volume = {133}, + Year = {2010}} + +@article{FerAss-JCP-02, + Author = {N. Ferr\'e and X. Assfeld}, + Journal = {J. Chem. Phys.}, + Pages = {4119}, + Volume = {117}, + Year = {2002}} + +@article{FerBalLop-JCTC-15, + Author = {R. G. Fernando and M. C. Balhoff and K. Lopata}, + Journal = {J. Chem. Theory Comput.}, + Pages = {646}, + Volume = {11}, + Year = {2015}} + +@article{FerLopAguEmaRam-IJQC-01, + Author = {{J. Fern\'andez Rico, R. L\'opez, A. Aguado, I. Ema, and G. Ram\'irez}}, + Journal = {Int. J. Quantum Chem.}, + Pages = {148}, + Volume = {81}, + Year = {2001}} + +@article{Fer-PR-57, + Author = {R. A. Ferrell}, + Journal = {Phys. Rev.}, + Pages = {450}, + Volume = {{107}}, + Year = {1957}} + +@article{FerRamLopFer-CCCC-88, + Author = {{J. Fern\'andez Rico, G. Ram\'irez, R. L\'opez and J. I. Fern\'andez-Alonso}}, + Journal = {Collection Czechoslovak Chem. Commun.}, + Pages = {2250}, + Volume = {{53}}, + Year = {1988}} + +@book{FetWal-BOOK-03, + Author = {A. L. Fetter and J. D. Walecka}, + Publisher = {Dover}, + Title = {Quantum Theory of Many-Particle Systems}, + Year = {2003}} + +@article{FilAssMor-JCP-16, + Author = {C. Filippi, R. Assaraf and S. Moroni}, + Journal = {J. Chem. Phys.}, + Pages = {194105}, + Title = {{Simple formalism for efficient derivatives and multi-determinant expansions in quantum Monte Carlo}}, + Volume = {144}, + Year = {2016}} + +@article{FilFah-JCP-00, + Author = {Claudia Filippi and Stephen Fahy}, + Journal = {J. Chem. Phys.}, + Pages = {3523}, + Volume = {112}, + Year = {2000}} + +@incollection{FilGonUmr-INC-96, + Address = {Amsterdam}, + Author = {Claudia Filippi and Xavier Gonze and C. J. Umrigar}, + Booktitle = {Recent Developments of Modern Density Functional Theory}, + Editor = {J. M. Seminario}, + Pages = {295-326}, + Publisher = {Elsevier}, + Title = {Generalized gradient approximations to density functional theory: comparison with exact results}, + Year = {1996}} + +@misc{Fil-PRIV-XX, + Author = {C. Filippi}, + Note = {private communication}} + +@article{FilSha-CPL-00, + Author = {Michael Filatov and Sason Shaik}, + Journal = {Chem. Phys. Lett.}, + Pages = {409}, + Volume = {332}, + Year = {1999}} + +@article{FilSha-CPL-99, + Author = {M. Filatov and S. Shaik}, + Journal = {Chem. Phys. Lett.}, + Pages = {429}, + Title = {{A spin-restricted ensemble-referenced Kohn-Sham method and its application to diradicaloid situations}}, + Volume = {304}, + Year = {1999}} + +@article{FilSha-JPCA-00, + Author = {Michael Filatov and Sason Shaik}, + Journal = {J. Phys. Chem. A}, + Pages = {6628}, + Volume = {104}, + Year = {2000}} + +@article{FilSha-JPCA-99, + Author = {Michael Filatov and Sason Shaik}, + Journal = {J. Phys. Chem. A}, + Pages = {8885}, + Volume = {103}, + Year = {1999}} + +@article{FilShaWoeGriPey-CPL-00, + Author = {Michael Filatov and Sason Shaik and M. Woeller and S. Grimme and S.D. Peyerimhoff}, + Journal = {Chem. Phys. Lett.}, + Pages = {135}, + Volume = {316}, + Year = {2000}} + +@misc{FilTouUmr-JJJ-XX, + Author = {Claudia Filippi and Julien Toulouse and C. J. Umrigar}, + Title = {in preparation}} + +@article{FilUmrGon-JCP-97, + Author = {C. Filippi and C. J. Umrigar and X. Gonze}, + Journal = {J. Chem. Phys.}, + Pages = {9994}, + Title = {{Excitation energies from density functional perturbation theory}}, + Volume = {107}, + Year = {1997}} + +@article{FilUmrGon-PRA-96, + Author = {C. Filippi and C. J. Umrigar and X. Gonze}, + Journal = {Phys. Rev. A}, + Pages = {4810}, + Volume = {54}, + Year = {1996}} + +@article{FilUmr-JCP-96, + Author = {C. Filippi and C. J. Umrigar}, + Journal = {J. Chem. Phys.}, + Pages = {213}, + Title = {Multiconfiguration wave functions for quantum Monte Carlo calculations of first-row diatomic molecules}, + Volume = {{105}}, + Year = {1996}} + +@article{Fil-WIR-14, + Author = {M. Filatov}, + Journal = {WIREs Comput. Mol. Sci.}, + Pages = {146}, + Title = {{Spin-restricted ensemble-referenced Kohn-Sham method: basic principles and application to strongly correlated ground and excited states of molecules}}, + Volume = {5}, + Year = {2015}} + +@article{FilZacBud-JCTC-09, + Author = {C. Filippi and M. Zaccheddu and F. Buda}, + Journal = {J. Chem. Theory Comput.}, + Pages = {2074}, + Title = {Absorption Spectrum of the Green Fluorescent Protein Chromophore: A Difficult Case for ab Initio Methods?}, + Volume = {5}, + Year = {2009}} + +@article{FilZacBud-JJJ-XX, + Author = {Claudia Filippi and Maurizio Zaccheddu and Francesco Buda}, + Note = {unpublished}} + +@incollection{FlaCafSav-INC-97, + Address = {Singapore}, + Author = {H.-J. Flad and M. Caffarel and A. Savin}, + Booktitle = {Recent advances in quantum Monte Carlo methods}, + Editor = {W. A. Lester}, + Pages = {73}, + Publisher = {World Scientific}, + Title = {Quantum Monte Carlo calculations with multi-reference trial wave functions}, + Year = {1997}} + +@misc{Fla-PRIV-XX, + Author = {H. J. Flad}, + Title = {private communication}} + +@article{FlaSav-JCP-95, + Author = {H.-J. Flad and A. Savin}, + Journal = {J. Chem. Phys.}, + Pages = {691}, + Volume = {103}, + Year = {1995}} + +@article{FlaSavPre-JCP-92, + Author = {H.-J. Flad and A. Savin and H. Preuss}, + Journal = {J. Chem. Phys.}, + Pages = {459}, + Volume = {97}, + Year = {1992}} + +@article{FlaSavScuNicPre-CPL-94, + Author = {H.-J. Flad and A. Savin and M. Schultheiss and A. Nicklass and H. Preuss}, + Journal = {Chem. Phys. Lett.}, + Pages = {274}, + Volume = {222}, + Year = {1994}} + +@article{FloGda-JCP-05, + Author = {J. R. Flores and R. J. Gdanitz}, + Journal = {J. Chem. Phys.}, + Pages = {144316}, + Volume = {123}, + Year = {2005}} + +@article{Foc-ZP-30, + Author = {V. Fock}, + Journal = {Z. Phys.}, + Pages = {855}, + Volume = {63}, + Year = {1930}} + +@article{FouMitNeeRaj-RMP-01, + Author = {W. M. C. Foulkes and L. Mitas and R. J. Needs and G. Rajagopal}, + Journal = {Rev. Mod. Phys.}, + Pages = {33}, + Title = {{Quantum Monte Carlo simulations of solids}}, + Volume = {{73}}, + Year = {2001}} + +@article{FraDurMes-JCP-97, + Author = {X. Fradera and M. Duran and J. Mestres}, + Journal = {J. Chem. Phys.}, + Pages = {3576}, + Volume = {107}, + Year = {1997}} + +@article{FraFilAmo-JCTC-12, + Author = {F. Fracchia and C. Filippi and C. Amovilli}, + Journal = {J. Chem. Theory Comput.}, + Pages = {1943}, + Title = {Size-extensive wave functions for quantum Monte Carlo: A linear scaling generalized valence bond approach}, + Volume = {8}, + Year = {2012}} + +@misc{FraLupTou-JJJ-XX, + Author = {O. Franck and E. Luppi and J. Toulouse}, + Note = {unpublished}} + +@article{FraMusLupTou-JCP-15, + Author = {O. Franck and B. Mussard and E. Luppi and J. Toulouse}, + Date-Modified = {2019-08-01 12:03:43 +0200}, + Doi = {10.1063/1.4907920}, + Journal = {J. Chem. Phys.}, + Pages = {074107}, + Title = {Basis Convergence Of Range-Separated Density-Functional Theory}, + Volume = {142}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4907920}} + +@misc{FraMusLupTou-JJJ-XX, + Author = {O. Franck and B. Mussard and E. Luppi and J. Toulouse}, + Note = {Basis convergence of range-separated density-functional theory, arXiv:1412.2613, to appear in J. Chem. Phys.}} + +@misc{FraMusLupTou-JJJ-XX-note1, + Note = {Note that the partial-wave expansion of any {\it odd} power of $r_{12}$ contains an infinite number of terms. In contrast, the partial-wave expansion of any {\it even} power of $r_{12}$ terminates at a finite $\ell$.}} + +@misc{FraMusLupTou-JJJ-XX-note2, + Note = {For a discussion of angular and radial correlation and the shape of the correlation hole in the He atom with the long-range interaction, see Ref.~\onlinecite{PolColLeiStoWerSav-IJQC-03}.}} + +@misc{FraMusLupTou-JJJ-XX-note3, + Note = {For $\mu=1$ the difference between the long-range MP2 correlation energies for $X=5$ and $X=6$ is still as small as about 0.2 mhartree.}} + +@misc{FraMusLupTou-JJJ-XX-note4, + Note = {For $r_1=r_2$, $f\lr_\ell >0$ for $\ell=0$ and $f\lr_\ell <0$ for $\ell \geq 1$.}} + +@article{FreHuxMor-PRA-84, + Author = {{D. E. Freund, B. D. Huxtable, and J. D. Morgan III}}, + Journal = {Phys. Rev. A}, + Pages = {980}, + Volume = {29}, + Year = {1984}} + +@article{FreLev-JCP-82, + Author = {Karl F. Freed and Mel Levy}, + Journal = {The Journal of Chemical Physics}, + Keywords = {ALGORITHMS; ELECTRON DENSITY; FUNCTIONALS; SERIES EXPANSION; WAVE FUNCTIONS; GROUND STATES}, + Number = {1}, + Pages = {396-398}, + Publisher = {AIP}, + Title = {Direct first principles algorithm for the universal electron density functional}, + Url = {http://link.aip.org/link/?JCP/77/396/1}, + Volume = {77}, + Year = {1982}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/77/396/1}} + +@article{Fre-PRB-77, + Author = {D. L. Freeman}, + Journal = {Phys. Rev. B}, + Pages = {5512}, + Volume = {{15}}, + Year = {1977}} + +@article{FroCimJen-PRA-10, + Author = {Fromager, Emmanuel and Cimiraglia, Renzo and Jensen, Hans J\o{}rgen Aa.}, + Date-Modified = {2019-05-13 20:54:11 +0200}, + Doi = {10.1103/PhysRevA.81.024502}, + Issue = {2}, + Journal = {Phys. Rev. A}, + Month = {Feb}, + Numpages = {4}, + Pages = {024502}, + Publisher = {American Physical Society}, + Title = {Merging Multireference Perturbation And Density-Functional Theories By Means Of Range Separation: Potential Curves For ${\mathrm{Be}}_{2}$, ${\mathrm{Mg}}_{2}$, And ${\mathrm{Ca}}_{2}$}, + Url = {https://link.aps.org/doi/10.1103/PhysRevA.81.024502}, + Volume = {81}, + Year = {2010}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevA.81.024502}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevA.81.024502}} + +@article{Fro-JCP-11, + Author = {E. Fromager}, + Journal = {J. Chem. Phys.}, + Pages = {244106}, + Volume = {135}, + Year = {2011}} + +@article{FroJen-JCP-11, + Author = {E. Fromager and H. J. Aa. Jensen}, + Journal = {J. Chem. Phys.}, + Pages = {034116}, + Volume = {135}, + Year = {2011}} + +@article{FroJen-PRA-08, + Author = {E. Fromager and H. J. Aa. Jensen}, + Journal = {Phys. Rev. A}, + Pages = {022504}, + Volume = {78}, + Year = {2008}} + +@misc{FroKneJen-ARX-12, + Author = {Emmanuel Fromager and Stefan Knecht and H. J. Aa. Jensen}, + Note = {\url{http://fr.arxiv.org/abs/1211.4829v1}}} + +@article{FroKneJen-JCP-13, + Author = {E. Fromager and S. Knecht and H. J. Aa. Jensen}, + Journal = {J. Chem. Phys.}, + Pages = {084101}, + Title = {{Multi-configuration time-dependent density-functional theory based on range separation}}, + Volume = {138}, + Year = {2013}} + +@article{FroReaWahWahJen-JCP-09, + Author = {E. Fromager and F. R\'eal and P. W{\aa}hlin and U. Wahlgren and H. J. Aa. Jensen}, + Journal = {J. Chem. Phys.}, + Pages = {054107}, + Volume = {131}, + Year = {2009}} + +@article{FroTouJen-JCP-07, + Author = {E. Fromager and J. Toulouse and H. J. Aa. Jensen}, + Date-Modified = {2019-08-01 11:59:44 +0200}, + Doi = {10.1063/1.3187032}, + Journal = {J. Chem. Phys.}, + Pages = {074111}, + Title = {On The Universality Of The Long-/Short-Range Separation In Multiconfigurational Density-Functional Theory}, + Volume = {126}, + Year = {2007}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3187032}} + +@article{FucGon-PRB-02, + Author = {M. Fuchs and X. Gonze}, + Journal = {Phys. Rev. B}, + Pages = {235109}, + Volume = {65}, + Year = {2002}} + +@article{FucNiqGonBur-JCP-05, + Abstract = {We show that density functional theory within the RPA (random phase + approximation for the exchange-correlation energy) provides a correct + description of bond dissociation in H2 in a spin-restricted Kohn-<96>Sham + formalism, i.e., without artificial symmetry breaking. We present + accurate adiabatic connection curves both at equilibrium and beyond + the Coulson-Fisher point. The strong curvature at large bond length + implies important static (left-<96>right) correlation, justifying modern + hybrid functional constructions but also demonstrating their limitations. + Although exact at infinite separation and accurate near the equilibrium + bond length, the RPA dissociation curve displays unphysical repulsion + at larger but finite bond lengths. Going beyond the RPA by including + the exact exchange kernel (RPA + X), we find a similar repulsion. + We argue that this deficiency is due to the absence of double excitations + in adiabatic linear response theory. Further analyzing the H2 dissociation + limit we show that the RPA + X is not size consistent, in contrast + to the RPA.}, + Author = {Fuchs, M. and Niquet, Y. M. and Gonze, X. and Burke, K.}, + Doi = {10.1063/1.1858371}, + Journal = {J. Chem. Phys.}, + Pages = {094116}, + Title = {Describing static correlation in bond dissociation by Kohn-Sham density functional theory}, + Volume = {122}, + Year = {2005}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1858371}} + +@article{FukIwaSaw-PR-64, + Author = {N. Fukuda and F. Iwamoto and K. Sawada}, + Journal = {Phys. Rev.}, + Pages = {A932}, + Volume = {135}, + Year = {1964}} + +@book{Ful-BOOK-93, + Address = {Berlin}, + Author = {P. Fulde}, + Publisher = {Springer}, + Title = {Electron Correlations in Molecules and Solids}, + Year = {1993}} + +@article{Fur-JCP-01, + Author = {F. Furche}, + Journal = {J. Chem. Phys.}, + Pages = {5982}, + Volume = {114}, + Year = {2001}} + +@article{Fur-JCP-08, + Author = {F. Furche}, + Journal = {J. Chem. Phys.}, + Pages = {114105}, + Volume = {129}, + Year = {2008}} + +@article{FurPer-JCP-06, + Author = {F. Furche and J. P. Perdew}, + Journal = {J. Chem. Phys.}, + Pages = {044103}, + Volume = {124}, + Year = {2006}} + +@article{Fur-PRA-04, + Author = {Filipp Furche}, + Eid = {022514}, + Journal = {Physical Review A (Atomic, Molecular, and Optical Physics)}, + Keywords = {density functional theory; HF calculations; boson systems; electron pairs; ground states; Schrodinger equation}, + Number = {2}, + Numpages = {10}, + Pages = {022514}, + Publisher = {APS}, + Title = {Towards a practical pair density-functional theory for many-electron systems}, + Url = {http://link.aps.org/abstract/PRA/v70/e022514}, + Volume = {70}, + Year = {2004}, + Bdsk-Url-1 = {http://link.aps.org/abstract/PRA/v70/e022514}} + +@article{Fur-PRB-01, + Author = {F. Furche}, + Journal = {Phys. Rev. B}, + Pages = {195120}, + Volume = {64}, + Year = {2001}} + +@incollection{FurRap-INC-05, + Address = {Amsterdam}, + Author = {F. Furche and D. Rappoport}, + Booktitle = {Computational Photochemistry}, + Editor = {M. Olivucci}, + Pages = {93-128}, + Publisher = {Elsevier}, + Series = {Theoretical and Computational Chemistry, Vol. 16}, + Title = {Density functional methods for excited states: equilibrium structure and electronic spectra}, + Year = {2005}} + +@article{FurVoo-JCP-05, + Author = {F. Furche and T. Van Voorhis}, + Journal = {J. Chem. Phys.}, + Pages = {164106}, + Title = {Fluctuation-dissipation theorem density-functional theory}, + Volume = {122}, + Year = {2005}} + +@article{GagTruLiCarHoyBa-ACR-17, + Author = {{L. Gagliardi, D. G. Truhlar, G. Li Manni, R. K. Carlson, C. E. Hoyer, and J. Lucas Bao}}, + Journal = {Acc. Chem. Res.}, + Pages = {66}, + Volume = {50}, + Year = {2017}} + +@book{Gal-BOOK-02, + Author = {G. A. Gallup}, + Publisher = {Cambridge University Press}, + Title = {Valence Bond Methods: Theory and applications}, + Year = {2002}} + +@article{GalBueSar-CPL-03a, + Author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa}, + Journal = {Chem. Phys. Lett.}, + Pages = {330}, + Volume = {378}, + Year = {2003}} + +@article{GalBueSar-CPL-03, + Author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa}, + Journal = {Chem. Phys. Lett.}, + Pages = {327}, + Volume = {370}, + Year = {2003}} + +@article{GalBueSar-JCP-01, + Author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa}, + Journal = {J. Chem. Phys.}, + Pages = {1166}, + Volume = {115}, + Year = {2001}} + +@article{GalBueSar-JCP-02, + Author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa}, + Journal = {J. Chem. Phys.}, + Pages = {6071}, + Volume = {117}, + Year = {2002}} + +@article{GalBueSar-JCP-03, + Author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa}, + Journal = {J. Chem. Phys.}, + Pages = {6858}, + Volume = {118}, + Year = {2003}} + +@article{GalBueSar-JCP-05a, + Author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa}, + Journal = {J. Chem. Phys.}, + Pages = {034302}, + Volume = {123}, + Year = {2005}} + +@article{GalBueSar-JCP-05, + Author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa}, + Journal = {J. Chem. Phys.}, + Pages = {154307}, + Volume = {122}, + Year = {2005}} + +@article{GalBueSar-JCP-99, + Author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa}, + Journal = {J. Chem. Phys.}, + Pages = {10903}, + Volume = {111}, + Year = {1999}} + +@article{GalBueSar-PRA-00, + Author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa}, + Journal = {Phys. Rev. A}, + Pages = {052505}, + Volume = {61}, + Year = {2000}} + +@article{GalHanCohCha-CPL-05, + Author = {P. T. A. Galek and N. C. Handy and A. J. Cohen and G. K.-L. Chan}, + Journal = {Chem. Phys. Lett.}, + Pages = {156}, + Volume = {404}, + Year = {2005}} + +@article{GalHanLes-MP-06, + Author = {{P. T. A. Galek, N. C. Handy, and W. A. Lester Jr}}, + Journal = {Mol. Phys.}, + Pages = {3069}, + Volume = {104}, + Year = {2006}} + +@article{GamCatGra-PRC-09, + Author = {D. Gambacurta and F. Catara and M. Grasso}, + Journal = {Phys. Rev. C}, + Pages = {014303}, + Title = {{Self-consistent extension of random-phase approximation enlarged beyond particle-hole configurations}}, + Volume = {80}, + Year = {2009}} + +@article{GarBulHenScu-JCP-15, + Author = {Alejandro J. Garza and Ireneusz W. Bulik and Thomas M. Henderson and Gustavo E. Scuseria}, + Journal = {J. Chem. Phys.}, + Pages = {044109}, + Volume = {142}, + Year = {2015}} + +@article{GarBulHenScu-PCCP-15, + Author = {A. J. Garza and I. W. Bulik and T. M. Henderson and G. E. Scuseria}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {22412}, + Volume = {17}, + Year = {2015}} + +@article{GarJimScu-JCP-13, + Author = {Alejandro J. Garza and Carlos A. Jim\'enez-Hoyos and Gustavo E. Scuseria}, + Journal = {J. Chem. Phys.}, + Pages = {134102}, + Volume = {138}, + Year = {2013}} + +@misc{Gaussian-PROG-03, + Author = {M. J. Frisch and G. W. Trucks and H. B. Schlegel and G. E. Scuseria and M. A. Robb and J. R. Cheeseman and Montgomery, Jr., J. A. and T. Vreven and K. N. 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Phys.}, + Pages = {044103}, + Volume = {126}, + Year = {2007}} + +@article{GerAngMarKre-JCP-07, + Author = {I. C. Gerber and J. G. \'Angy\'an and M. Marsman and G. Kresse}, + Journal = {J. Chem. Phys.}, + Pages = {054101}, + Volume = {127}, + Year = {2007}} + +@misc{GerAngSavTou-JJJ-XX, + Author = {I. Gerber and J. G. \'Angy\'an and A. Savin and J. Toulouse}, + Note = {in preparation}, + Volume = {{}}} + +@article{ghosh:2976, + Author = {Swapan K. Ghosh and Max Berkowitz}, + Journal = {The Journal of Chemical Physics}, + Keywords = {HYDRODYNAMICS; QUANTUM MECHANICS; FUNCTIONALS; CORRELATION FUNCTIONS; ELECTRONIC STRUCTURE; ELECTRON CORRELATION}, + Number = {6}, + Pages = {2976-2983}, + Publisher = {AIP}, + Title = {A classical fluid-like approach to the density-functional formalism of many-electron systems}, + Url = {http://link.aip.org/link/?JCP/83/2976/1}, + Volume = {83}, + Year = {1985}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/83/2976/1}} + +@article{GhoPar-JCP-85, + Author = {Swapan K. Ghosh and Robert G. Parr}, + Journal = {The Journal of Chemical Physics}, + Keywords = {ELECTRONIC STRUCTURE; FUNCTIONALS; DENSITY MATRIX; ATOMS; WAVE FUNCTIONS}, + Number = {7}, + Pages = {3307-3315}, + Publisher = {AIP}, + Title = {Density-determined orthonormal orbital approach to atomic energy functionals[sup a)]}, + Url = {http://link.aip.org/link/?JCP/82/3307/1}, + Volume = {82}, + Year = {1985}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/82/3307/1}} + +@article{GidPapGro-PRL-02, + Author = {N. I. Gidopoulos and P. G. Papaconstantinou and E. K. U. Gross}, + Journal = {Phys. Rev. Lett.}, + Pages = {033003}, + Volume = {88}, + Year = {2002}} + +@article{GieBae-CPL-08, + Author = {K. J. H. Giesbertz and E. J. Baerends}, + Journal = {Chem. Phys. Lett.}, + Pages = {338}, + Volume = {461}, + Year = {2008}} + +@article{GieBaeGri-PRL-08, + Author = {K. J. H. Giesbertz and E. J. Baerends and O. V. Gritsenko}, + Journal = {Phys. Rev. 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Phys.}, + Pages = {194301}, + Title = {Curing Basis-Set Convergence Of Wave-Function Theory Using Density-Functional Theory: A Systematically Improvable Approach}, + Volume = {149}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.5052714}} + +@article{GinSceCaf-CJC-13, + Author = {E. Giner and A. Scemama and M. Caffarel}, + Date-Modified = {2019-08-01 12:11:53 +0200}, + Doi = {10.1139/cjc-2013-0017}, + Journal = {Can. J. Chem.}, + Pages = {879}, + Title = {Using Perturbatively Selected Configuration Interaction In Quantum Monte Carlo Calculations}, + Volume = {91}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1139/cjc-2013-0017}} + +@article{GisGroRosSniBae-JPCA-99, + Author = {S. J. A. van Gisbergen and J. A. Groeneveld and A. Rosa and J. G. Snijders and E. J. Baerends}, + Journal = {J. Phys. Chem. A}, + Pages = {6835}, + Volume = {103}, + Year = {1999}} + +@article{GisSniBae-CPC-99, + Author = {{S. J. A. van Gisbergen, J. G. Snijders, and E. J. 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Jancovici}, + Journal = {Nuovo Cimento}, + Pages = {428}, + Volume = {XXV}, + Year = {1962}} + +@article{Jan-PRB-78, + Author = {J. F. Janak}, + Journal = {Phys. Rev. B}, + Pages = {7165}, + Volume = {18}, + Year = {1978}} + +@article{JanScu-JCP-09, + Author = {B. G. Janesko and G. E. Scuseria}, + Journal = {J. Chem. Phys.}, + Pages = {154106}, + Volume = {131}, + Year = {2009}} + +@article{JanScu-PCCP-09, + Author = {B. G. Janesko and G. E. Scuseria}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {9677}, + Volume = {11}, + Year = {2009}} + +@article{JarDav-PRA-98, + Author = {A. A. Jarzecki and E. R. Davidson}, + Journal = {Phys. Rev. A}, + Pages = {1902}, + Title = {Ground-state energies of isoelectronic atomic series from density-functional theory: Exploring the accuracy of density functionals}, + Volume = {{58}}, + Year = {1998}} + +@article{JenAgr-CP-86, + Author = {H. J. Aa. Jensen and H. Agren}, + Journal = {Chem. Phys.}, + Pages = {229}, + Volume = {104}, + Year = {1986}} + +@article{JenAgr-CPL-84, + Author = {H. J. Aa. Jensen and H. Agren}, + Journal = {Chem. Phys. Lett.}, + Pages = {140}, + Volume = {110}, + Year = {1984}} + +@article{JenBun-JCP-88, + Author = {P. Jensen and P. R. Bunker}, + Date-Modified = {2019-08-01 12:16:57 +0200}, + Doi = {10.1063/1.455184}, + Journal = {J. Chem. Phys.}, + Pages = {1327}, + Title = {The potential surface and stretching frequencies of X3B1 methylene (CH2) determined from experiment using the Morse oscillator-rigid bender internal dynamics Hamiltonian.}, + Volume = {89}, + Year = {1988}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.455184}} + +@article{JenDyaSauFae-JCP-96, + Author = {H. J. Aa. Jensen and K. G. Dyall and T. Saue and K. F{\ae}gri}, + Journal = {J. Chem. Phys.}, + Pages = {4083}, + Volume = {104}, + Year = {1996}} + +@incollection{Jen-INC-94, + Address = {New York}, + Author = {H. J. Aa. Jensen}, + Booktitle = {Relativistic and Electron Correlation Effects in Molecules and Solids}, + Editor = {G. L. Malli}, + Pages = {179}, + Publisher = {Plenum}, + Year = {1994}} + +@article{JenJorAgr-JCP-87, + Author = {H. J. Aa. Jensen and P. Jorgensen and H. Agren}, + Journal = {J. Chem. Phys.}, + Pages = {451}, + Volume = {{87}}, + Year = {1987}} + +@article{JenJorAgrOls-JCP-88, + Author = {H. J. Aa. Jensen and P. J{\o}rgensen and H. Agren and J. Olsen}, + Journal = {J. Chem. Phys.}, + Pages = {3834}, + Volume = {{88}}, + Year = {1988}} + +@article{JenJor-JCP-84, + Author = {H. J. Aa. Jensen and P. J{\o}rgensen}, + Journal = {J. Chem. Phys.}, + Pages = {1204}, + Volume = {{80}}, + Year = {1984}} + +@article{JiaEng-JCP-07, + Author = {Hong Jiang and Eberhard Engel}, + Doi = {10.1063/1.2795707}, + Journal = {J. Chem. Phys.}, + Keywords = {density functional theory; eigenvalues and eigenfunctions; ground states; ionisation potential; orbital calculations; perturbation theory; potential energy functions}, + Pages = {184108}, + Title = {Random-phase-approximation-based correlation energy functionals: Benchmark results for atoms}, + Volume = {127}, + Year = {2007}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2795707}} + +@article{JieNorSer-JCP-05, + Author = {A. Jiemchooroj and P. Norman and Bo E. Sernelius}, + Journal = {J. Chem. Phys.}, + Pages = {124312}, + Volume = {123}, + Year = {2005}} + +@article{JieNorSer-JCP-06, + Author = {A. Jiemchooroj and P. Norman and Bo E. Sernelius}, + Journal = {J. Chem. Phys.}, + Pages = {124306}, + Volume = {125}, + Year = {2006}} + +@article{JohBec-JCP-05b, + Author = {E. R. Johnson and A. D. Becke}, + Journal = {J. Chem. Phys.}, + Pages = {024101}, + Volume = {123}, + Year = {2005}} + +@article{JohMorCohYan-JCP-08, + Author = {E. R. Johnson and P. Mori-S{\'a}nchez and A. J. Cohen and W. Yang}, + Journal = {J. Chem. Phys.}, + Pages = {204112}, + Volume = {129}, + Year = {2008}} + +@article{JonGun-RMP-89, + Author = {R. O. Jones and O. Gunnarsson}, + Journal = {Rev. Mod. Phys.}, + Pages = {689}, + Volume = {{61}}, + Year = {1989}} + +@article{jones:325, + Author = {R. O. Jones}, + Journal = {The Journal of Chemical Physics}, + Keywords = {OZONE; SULFUR DIOXIDE; GROUND STATES; EXCITED STATES; ELECTRONIC STRUCTURE; CONFIGURATION INTERACTION; DISSOCIATION ENERGY; ATMOSPHERIC CHEMISTRY}, + Number = {1}, + Pages = {325-332}, + Publisher = {AIP}, + Title = {Energy surfaces of low-lying states of O[sub 3] and SO[sub 2]}, + Url = {http://link.aip.org/link/?JCP/82/325/1}, + Volume = {82}, + Year = {1985}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/82/325/1}} + +@article{JorSim-JCP-83, + Author = {P. J{\o}rgensen and J. Simons}, + Journal = {J. Chem. Phys.}, + Pages = {334}, + Volume = {79}, + Year = {1983}} + +@article{JouSri-JCP-98, + Author = {Daniel P. Joubert and G. P. Strivastava}, + Journal = {J. Chem. Phys.}, + Pages = {5212}, + Volume = {109}, + Year = {1998}} + +@article{JurSpoCerHob-PCCP-06, + Author = {P. Jure{\v c}ka and J. {\v S}poner and J. {\v C}ern{\'y} and P. Hobza}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {1985}, + Volume = {8}, + Year = {2006}} + +@article{KadVoo-JCP-10, + Author = {{B. Kaduk and T. Van Voorhis}}, + Journal = {J. Chem. Phys.}, + Pages = {061102}, + Volume = {133}, + Year = {2010}} + +@article{KalTou-JCP-18, + Author = {C. Kalai and J. Toulouse}, + Doi = {10.1063/1.5025561}, + Journal = {J. Chem. Phys.}, + Pages = {164105}, + Title = {A general range-separated double-hybrid density-functional theory}, + Volume = {148}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.5025561}} + +@misc{KalTou-JJJ-XX-note1, + Note = {The geometries are available in the Minnesota Database at http://comp.chem.umn.edu/db/.}} + +@misc{KalTou-JJJ-XX-note2, + Note = {The term ``range-separated double hybrid (RSDH)'' has already been used in Ref.~\onlinecite{SanCivUsvTouShaMas-JCP-15} to designate the RSH+MP2 method and in Refs.~\onlinecite{CorStoJenFro-PRA-13,CorFro-IJQC-14} to generically designate several kinds of range-separated MP2/DFT hybrids. In the present work, we use RSDH to designate the specific scheme corresponding to Eq.~(\ref{EmulRSDH}).}} + +@misc{KalTou-JJJ-XX-note3, + Note = {We use the AE49 set of Fast {\it et al.}~\cite{FasCorSanTru-JPCA-99} to facilitate comparisons with previous related works~\cite{ShaTouSav-JCP-11,SouShaTou-JCP-14,MusReiAngTou-JCP-15} where this set was used. We do not expect any special difficulties with the six molecules that have been dropped from the G2-1 set.}} + +@article{KamSekTsuHir-JCP-05, + Author = {M. Kamiya and H. Sekino and T. Tsuneda and K. Hirao}, + Journal = {J. Chem. Phys.}, + Pages = {234111}, + Volume = {122}, + Year = {2005}} + +@article{KamTsuHir-JCP-02, + Author = {M. Kamiya and T. Tsuneda and K. Hirao}, + Journal = {J. Chem. Phys.}, + Pages = {6010}, + Volume = {{117}}, + Year = {2002}} + +@article{KanBec-JCTC-10, + Author = {F. O. Kannemann and Axel D. Becke}, + Journal = {J. Chem. Theory Comput.}, + Pages = {1081}, + Title = {{van der Waals interactions in density-functional theory: Intermolecular complexes}}, + Volume = {6}, + Year = {2010}} + +@article{Kar-JCP-03, + Author = {V. V. Karasiev}, + Journal = {J. Chem. Phys.}, + Pages = {8576}, + Volume = {118}, + Year = {2003}} + +@article{KarKroKum-JCP-13, + Author = {A. Karolewski and L. Kronik and S. K\"ummel}, + Journal = {J. Chem. Phys.}, + Pages = {204115}, + Volume = {138}, + Year = {2013}} + +@article{KarMar-JCP-11, + Author = {Amit Karton and J. M. L. Martin}, + Journal = {J. Chem. Phys.}, + Pages = {144119}, + Volume = {135}, + Year = {2011}} + +@article{KarTarLamSchMar-JPCA-08, + Author = {Amir Karton and Alex Tarnopolsky and Jean-Francois Lam\`ere and George C. Schatz and Jan M. L. Martin}, + Journal = {J. Phys. Chem. A}, + Pages = {12868}, + Volume = {112}, + Year = {2008}} + +@article{Kat-CPAM-57, + Author = {T. 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Phys.}, + Pages = {1253}, + Title = {{Nobel Lecture: Electronic Structure Of Matter - Wave Functions And Density Functionals}}, + Volume = {{71}}, + Year = {1999}} + +@article{KohSha-PR-65, + Author = {W. Kohn and L. J. Sham}, + Date-Modified = {2019-08-01 12:10:47 +0200}, + Journal = {Phys. Rev.}, + Keywords = {10.1103/PhysRev.140.A1133}, + Pages = {A1133}, + Title = {Self-Consistent Equations Including Exchange and Correlation Effects}, + Volume = {140}, + Year = {1965}} + +@article{KolMit-RPP-11, + Author = {J. Koloren\v{c} and L. Mitas}, + Journal = {Rep. Prog. Phys.}, + Pages = {026502}, + Title = {{Applications of quantum Monte Carlo methods in condensed systems}}, + Volume = {74}, + Year = {2011}} + +@misc{KolReiAss-JJJ-XX, + Author = {A. Kollias and P. Reinhardt and R. Assaraf}, + Note = {unpublished.}} + +@article{KolTho-NL-12, + Author = {Kolb, Brian and Thonhauser, T.}, + Doi = {10.1142/S1793984412300063}, + Journal = {Nano Life}, + Number = {02}, + Pages = {1230006}, + Title = {Molecular biology at the quantum level: can modern density functional theory forge the path?}, + Volume = {02}, + Year = {2012}, + Bdsk-Url-1 = {https://doi.org/10.1142/S1793984412300063}} + +@article{KopPet-JPCA-02, + Author = {Jacek Koput and Kirk A. Peterson}, + Journal = {J. Phys. Chem. A}, + Pages = {9595}, + Volume = {106}, + Year = {2002}} + +@article{KorBouDucBlaMarBot-JCTC-14, + Author = {S. K\"orbel and P. Boulanger and I. Duchemin and X. Blase and M. A. L. Maarques and S. Botti}, + Journal = {J. Chem. Theory Comput.}, + Pages = {3934}, + Volume = {10}, + Year = {2014}} + +@article{KorLucGri-JPCA-08, + Author = {M. Korth and A. L\"uchow and S. Grimme}, + Journal = {J. Phys. Chem. A}, + Pages = {2104}, + Volume = {112}, + Year = {2008}} + +@article{KosKos-JCP-86, + Author = {R. Kosloff and D. Kosloff}, + Journal = {J. Comput. Phys.}, + Pages = {363}, + Volume = {63}, + Year = {1986}} + +@article{KowYosVoo-JCP-11, + Author = {{T. Kowalczyk, S. R. Yorst, and T. Van Voorhis}}, + Journal = {J. Chem. Phys.}, + Pages = {054128}, + Volume = {134}, + Year = {2011}} + +@article{KozGruMar-JPCC-10, + Author = {Sebastian Kozuch and David Gruzman and Jan M. L. Martin}, + Journal = {J. Phys. Chem. C}, + Pages = {20801}, + Volume = {114}, + Year = {2010}} + +@article{KozMar-JCC-13, + Author = {S. Kozuch and J. M. L. Martin}, + Journal = {J. Comput. Chem.}, + Pages = {2327}, + Volume = {34}, + Year = {2013}} + +@article{KozMar-PCCP-11, + Author = {S. Kozuch and J. M. L. Martin}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {20104}, + Volume = {13}, + Year = {2011}} + +@article{Kra-CP-92, + Author = {E. Kraka}, + Journal = {Chem. 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Correlation energy corrections as a functional of the Hartree-Fock type density and its application to the homonuclear diatomic molecules of the second row atoms}, + Volume = {60}, + Year = {1974}} + +@article{Lie-IJQC-83, + Author = {E. H. Lieb}, + Journal = {Int. J. Quantum Chem.}, + Pages = {24}, + Volume = {{24}}, + Year = {1983}} + +@article{LieOxf-IJQC-81, + Author = {E. H. Lieb and S. Oxford}, + Journal = {Int. J. Quantum. Chem.}, + Pages = {427}, + Volume = {{19}}, + Year = {1981}} + +@misc{lifetimes-note1, + Note = {For $\ell=0$, $R_2(r)$ only diverges as $1/r$ at $r=0$ which is normalizable, i.e. $\int_0^\infty \text{d}r r^2 |R_2(r)|^2 < \infty$. However, even in this case, the expectation value of the Hamiltonian operator is infinite. For $\ell \geq 1$, $R_2(r)$ is not even normalizable.}} + +@misc{lifetimes-note2, + Note = {The general solution of the Schr\"odinger equation given in Eqs.~(\ref{solR})-(\ref{solR2}) is valid for $Z\not=0$. For $Z=0$, $R_1(r)$ in Eq.~(\ref{solR1}) becomes identically zero, and should be replaced by a function which has the same expression as $R_2(r)$ with the substitution $\sqrt{-2E} \to -\sqrt{-2E}$. The continuum scattering states are then obtained as a linear combination of these two functions. However, our analysis of complex-energy states remains unchanged. Thus, our procedure for determining the lifetimes is still valid for $Z=0$.}} + +@misc{lifetimes-note3, + Note = {Because we do not impose spherical symmetry in our calculations, we do not have exactly degenerate s, p, and d states.}} + +@article{LikMorSen-PRB-97, + Author = {C. N. Likos and S. Moroni and G. Senatore}, + Journal = {Phys. Rev. B}, + Pages = {8867}, + Volume = {{55}}, + Year = {1997}} + +@article{LilTavRotSeb-PRL-04, + Author = {O. A. von Lilienfeld and I. Tavernelli and U. Rothlisberger}, + Journal = {Phys. Rev. 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Verwandtschaftsl.}, + Pages = {284}, + Volume = {107}, + Year = {1923}} + +@article{LynTru-JPCA-03, + Author = {B. J. Lynch and D. G. Truhlar}, + Journal = {J. Phys. Chem. A}, + Pages = {8996}, + Title = {Small Representative Benchmarks for Thermochemical Calculations}, + Volume = {107}, + Year = {2003}} + +@misc{LynZhaTru-JJJ-XX, + Note = {The geometries are available in the Minnesota Databases for Chemistry and Solid-State Physics at http://comp.chem.umn.edu/db/.}} + +@article{MaBru-PR-68, + Author = {S.-K. Ma and K. A. Brueckner}, + Journal = {Phys. Rev.}, + Pages = {165}, + Volume = {{165}}, + Year = {1968}} + +@article{MacVos-JPC-79, + Author = {A. H. MacDonald and S. H. Vosko}, + Journal = {J. Phys. C}, + Pages = {2977}, + Volume = {12}, + Year = {1978}} + +@article{MaDruTowNee-PRE-05, + Author = {A. Ma and N. D. Drummond and M. D. Towler and R. J. Needs}, + Journal = {Phys. Rev. E}, + Pages = {066704}, + Volume = {71}, + Year = {2005}} + +@book{Mah-BOOK-09, + Address = {Princeton}, + Author = {Gerald D. Mahan}, + Publisher = {Princeton University Press}, + Title = {Quantum Mechanics in a Nutshell}, + Year = {2009}} + +@article{MaiZhaCavBur-JCP-04, + Author = {N. T. Maitra and F. Zhang and R. J. Cave and K. Burke}, + Journal = {J. Chem. Phys.}, + Pages = {5932}, + Volume = {120}, + Year = {2004}} + +@article{MalMcd-CPL-98, + Author = {N. O. J. Malcolm and J. J. W. McDouall}, + Journal = {Chem. Phys. Lett.}, + Pages = {121}, + Volume = {282}, + Year = {1998}} + +@article{MalMcd-JPC-96, + Author = {N. O. J. Malcolm and J. J. W. McDouall}, + Journal = {J. Phys. Chem.}, + Pages = {10131}, + Volume = {100}, + Year = {1996}} + +@article{MalPenYanBalHol-TCA-14, + Author = {A. Malek and D. Peng and W. Yang and R. Balawender and A. Holas}, + Journal = {Theor. Chem. Acc.}, + Pages = {1559}, + Volume = {133}, + Year = {2014}} + +@article{ManLuc-JCP-01, + Author = {S. Manten and A. L\"uchow}, + Journal = {J. Chem. Phys.}, + Pages = {5362}, + Volume = {115}, + Year = {2001}} + +@article{MarAzaCasSor-JCP-09, + Author = {M. Marchi and S. Azadi and M. Casula and S. Sorella}, + Journal = {J. Chem. Phys.}, + Pages = {154116}, + Title = {Correlated geminal wave function for molecules: An efficient resonating valence bond approach}, + Volume = {131}, + Year = {2009}} + +@article{MarCasMalMulBot-JCP-07, + Author = {M. A. L. Marques and A. Castro and G. Malloci and G. Mulas and S. Botti}, + Journal = {J. Chem. Phys.}, + Pages = {014107}, + Volume = {127}, + Year = {2007}} + +@article{Mar-CPL-96, + Author = {J. M. L. Martin}, + Journal = {Chem. Phys. Lett.}, + Pages = {669}, + Volume = {259}, + Year = {1996}} + +@article{MarGarRub-PRL-06, + Abstract = {We present a first-principles description of anisotropic materials + characterized by having both weak (dispersionlike) and strong covalent + bonds, based on the adiabatic-connection fluctuation-dissipation + theorem with density functional theory. For hexagonal boron nitride + the in-plane and out-of-plane bonding as well as vibrational dynamics + are well described both at equilibrium and when the layers are pulled + apart. Bonding in covalent and ionic solids is also described. The + formalism allows us to ping down the deficiencies of common exchange-correlation + functionals and provides insight toward the inclusion of dispersion + interactions into the correlation functional.}, + Author = {Marini, A. and Garc\'ia-Gonz\'alez, P. and Rubio, A.}, + Journal = {Phys. Rev. Lett.}, + Pages = {136404}, + Title = {First-Principles Description of Correlation Effects in Layered Materials}, + Volume = {96}, + Year = {2006}} + +@article{MarHeiKle-WIRES-18, + Author = {Christel M. Marian and Adrian Heil and Martin Kleinschmidt}, + Journal = {WIREs Comput. Mol. Sci.}, + Note = {doi: 10.1002/wcms.1394}, + Pages = {e1394}, + Title = {The DFT/MRCI method}, + Year = {2018}} + +@article{MarLosFdeAgu-JCP-04, + Author = {{M. E. Mart\'in, A. M. Losa, I. Fdez.-Galv\'an, and M. A. Aguilar}}, + Journal = {J. Chem. Phys.}, + Pages = {3710}, + Volume = {121}, + Year = {2004}} + +@article{MarMea-JCP-78, + Author = {D. J. Margoliash and W. J. Meath}, + Journal = {J. Chem. Phys.}, + Pages = {1426}, + Volume = {68}, + Year = {1978}} + +@article{MaRohMol-JCTC-10, + Author = {Y. Ma and M. Rohlfing and C. Molteni}, + Journal = {J. Chem. Theory Comput.}, + Pages = {257}, + Volume = {6}, + Year = {2010}} + +@article{MaRohMol-PRB-09, + Author = {Y. Ma and M. Rohlfing and C. Molteni}, + Journal = {Phys. Rev. B}, + Pages = {241405}, + Volume = {80}, + Year = {2009}} + +@article{Mar-PR-58, + Author = {N. H. March}, + Journal = {Phys. Rev.}, + Pages = {604}, + Volume = {{110}}, + Year = {1958}} + +@article{MarWer-JPCA-09, + Author = {O. Marchetti and H.-J. Werner}, + Journal = {J. Phys. Chem. A}, + Pages = {11580}, + Volume = {113}, + Year = {2009}} + +@article{Math10-PROG-15, + Note = {{Wolfram Research, Inc., Mathematica, Version 10.3, Champaign, IL (2015)}}} + +@article{Math9-PROG-12, + Note = {{Wolfram Research, Inc., Mathematica, Version 9.0, Champaign, IL (2012)}}} + +@article{MatKogRomDeh-PRA-98, + Author = {H. Matsuyama and T. Koga and E. Romera and J. S. Dehesa}, + Journal = {Phys. Rev. A}, + Pages = {1759}, + Volume = {57}, + Year = {1998}} + +@article{MatKoh-JCP-01, + Author = {Ann E. 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Phys.}, + Pages = {361}, + Title = {Combining two-body density functionals with multiconfigurational wavefunctions: diatomic molecules}, + Volume = {101}, + Year = {2003}} + +@article{MclBal-RMP-64, + Author = {McLachlan, A. D. and Ball, M. A.}, + Doi = {10.1103/RevModPhys.36.844}, + Journal = {Rev. Mod. Phys.}, + Pages = {844-855}, + Title = {Time-dependent Hartree-Fock Theory for Molecules}, + Volume = {36}, + Year = {1964}, + Bdsk-Url-1 = {https://doi.org/10.1103/RevModPhys.36.844}} + +@book{McW-BOOK-92, + Address = {London}, + Author = {R. McWeeny}, + Publisher = {Academic Press}, + Title = {Methods of Molecular Quantum Mechanics. Second Edition}, + Year = {1992}} + +@article{Mcw-CCA-84, + Author = {R. McWeeny}, + Journal = {Croat. Chem. Acta}, + Pages = {865}, + Volume = {57}, + Year = {1984}} + +@article{MelSan-PRE-05, + Author = {Melko, R. G. and Sandvik, A. W.}, + Doi = {10.1103/PhysRevE.72.026702}, + Issue = {2}, + Journal = {Phys. Rev. E}, + Numpages = {22}, + Pages = {026702}, + Publisher = {American Physical Society}, + Title = {{Stochastic series expansion algorithm for the $S=1∕2$ $XY$ model with four-site ring exchange}}, + Url = {http://link.aps.org/doi/10.1103/PhysRevE.72.026702}, + Volume = {72}, + Year = {2005}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevE.72.026702}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevE.72.026702}} + +@article{MenAnd-JCP-81, + Author = {F. Mentch and J. B. Anderson}, + Journal = {J. Chem. Phys.}, + Pages = {6307}, + Volume = {74}, + Year = {1981}} + +@incollection{MerValUga-INC-03, + Address = {Dordrecht}, + Author = {J. M. Mercero and E. Valderrama and J. M. Ugalde}, + Booktitle = {NATO-ASI Series in Metal-Ligand Interaction in Molecular-, Nano-, Micro, and Macro-systems in Complex Environments}, + Editor = {N. Russo, D. R. Salahub and M. Witko}, + Publisher = {Kluwer Academic Publishers}, + Year = {2003}} + +@article{MetRosRosTelTel-JCP-53, + Author = {N. Metropolis and A. W. Rosenbluth and M. N. Rosenbluth and A. H. Teller and E. Teller}, + Journal = {J. Chem. Phys.}, + Pages = {1087}, + Title = {{Equations of state calculations by fast computing machines}}, + Volume = {21}, + Year = {1953}} + +@article{MeyMulSch-JMS-96, + Author = {H. Meyer and T. M\"uller and A. Schweig}, + Journal = {J. Mol. Struct. (Theochem)}, + Pages = {55}, + Volume = {306}, + Year = {1996}} + +@article{MieSavStoPre-CPL-89, + Author = {B. Miehlich and A. Savin and H. Stoll and H. Preuss}, + Journal = {Chem. Phys. Lett.}, + Pages = {200}, + Volume = {157}, + Year = {1989}} + +@article{MieStoSav-MP-97, + Author = {B. Miehlich and H. Stoll and A. Savin}, + Journal = {Mol. Phys.}, + Pages = {527}, + Title = {A correlation-energy density functional for multideterminantal wavefunctions}, + Volume = {{91}}, + Year = {1997}} + +@article{Mil-PR-65, + Author = {{W. L. McMillan}}, + Journal = {Phys. Rev.}, + Pages = {A442}, + Title = {{Ground state of liquid He$^4$}}, + Volume = {138}, + Year = {1965}} + +@article{MisJezSza-PRL-03, + Author = {A. J. Misquitta and B. Jeziorski and K. Szalewicz}, + Journal = {Phys. Rev. Lett.}, + Pages = {033201}, + Volume = {91}, + Year = {2003}} + +@article{Mit-PRA-81, + Author = {M. H. Mittleman}, + Journal = {Phys. Rev. A}, + Pages = {1167}, + Volume = {24}, + Year = {1981}} + +@article{MiyAryKotSchUsuTer-PRB-02, + Author = {Miyake, T. and Aryasetiawan, F. and Kotani, T. and Schilfgaarde, M. v. and Usuda, M. and Terakura, K.}, + Journal = {Phys. Rev. B.}, + Pages = {245103}, + Title = {Total energy of solids: An exchange and random-phase approximation correlation study}, + Volume = {66}, + Year = {2002}} + +@book{Moi-BOOK-11, + Address = {Cambridge}, + Author = {Nimrod Moiseyev}, + Publisher = {Cambridge University Press}, + Title = {Non-Hermitian Quantum Mechanics}, + Year = {2011}} + +@article{MolPle-PR-34, + Author = {C. M{\o}ller and M. S. Plesset}, + Journal = {Phys. Rev.}, + Pages = {618}, + Volume = {46}, + Year = {1934}} + +@misc{Molpro-PROG-02, + Address = {Birmingham, UK}, + Author = {R. D. Amos and A. Bernhardsson and A. Berning and P. Celani and D. L. Cooper and M. J. O. Deegan and A. J. Dobbyn and F. Eckert and C. Hampel and G. Hetzer and P. J. Knowles and T. Korona and R. Lindh and A. W. Lloyd and S. J. {McNicholas} and F. R. Manby and W. Meyer and M. E. Mura and A. Nicklass and P. Palmieri and R. Pitzer and G. Rauhut and M. {Sch\"{u}tz} and U. Schumann and H. Stoll and A. J. Stone and R. Tarroni and T. Thorsteinsson and H.-J. Werner}, + Title = {MOLPRO, a package of ab initio programs designed by {H.-J.~Werner} and {P.~J. Knowles}, version 2002.2}, + Year = {2002}} + +@misc{Molpro-PROG-10, + Address = {Cardiff, UK}, + Author = {H.-J. Werner and P. J. Knowles and G. Knizia and F. R. Manby and M. {Sch\"{u}tz} and P. Celani and T. Korona and R. Lindh and A. Mitrushenkov and G. Rauhut and K. R. Shamasundar and T. 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Manby and M. {Sch\"{u}tz} and others}, + Note = {see www.molpro.net}, + Title = {MOLPRO, version 2008.2, a package of ab initio programs}, + Year = {2008}} + +@misc{Molproshort-PROG-10, + Author = {{H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. {Sch\"{u}tz}, and others}}, + Note = {Cardiff, UK, 2010, see \url{http://www.molpro.net}}, + Title = {MOLPRO, version 2010.1, a package of ab initio programs}} + +@misc{Molproshort-PROG-12, + Author = {{H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. {Sch\"{u}tz}, and others}}, + Note = {Cardiff, UK, 2012, see \url{http://www.molpro.net}}, + Title = {MOLPRO, version 2012.1, a package of ab initio programs}} + +@misc{Molproshort-PROG-15, + Author = {{H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. {Sch\"{u}tz}, and others}}, + Note = {{Cardiff, UK, 2015, see \url{http://www.molpro.net}}}, + Title = {{MOLPRO, version 2015.1, a package of ab initio programs}}} + +@misc{Molproweb-PROG-XX, + Note = {\url{http://www.molpro.net}}, + Title = {MOLPRO, a package of ab initio programs}} + +@article{MomShi-JCP-87, + Author = {T. Momose and T. Shida}, + Journal = {J. Chem. Phys.}, + Pages = {2832}, + Volume = {87}, + Year = {1987}} + +@article{MorCepSen-PRL-95, + Author = {S. Moroni and D. M. Ceperley and G. Senatore}, + Journal = {Phys. Rev. Lett.}, + Pages = {689}, + Volume = {75}, + Year = {1995}} + +@article{MorCohYan-JCP-06a, + Author = {Paula Mori-S\'anchez and Aron J. Cohen and Weitao Yang}, + Journal = {J. Chem. Phys.}, + Pages = {091102}, + Volume = {124}, + Year = {2006}} + +@article{MorCohYan-JCP-06, + Author = {P. Mori-S{\'a}nchez and A. J. Cohen and W. Yang}, + Journal = {J. Chem. Phys.}, + Pages = {201102}, + Volume = {125}, + Year = {2006}} + +@article{MorCohYan-PRA-12, + Author = {P. Mori-S{\'a}nchez and A. J. Cohen and W. Yang}, + Journal = {Phys. Rev. A}, + Pages = {042507}, + Volume = {85}, + Year = {2012}} + +@article{MorCohYan-PRL-08, + Author = {Paula Mori-S\'anchez and Aron J. Cohen and Weitao Yang}, + Journal = {Phys. Rev. Lett.}, + Pages = {146401}, + Volume = {100}, + Year = {2008}} + +@article{MorCohYan-PRL-09, + Author = {Mori-S\'anchez, Paula and Cohen, Aron and Yang, Weitao}, + Journal = {Phys. Rev. Lett.}, + Pages = {066403}, + Title = {Discontinuous Nature of the Exchange-Correlation Functional in Strongly Correlated Systems}, + Volume = {102}, + Year = {2009}} + +@article{MorMcmClaKimScu-JCTC-12, + Author = {M. A. Morales and J. McMinis and B. K. Clark and J. Kim and G. E. Scuseria}, + Journal = {J. Chem. Theory Comput.}, + Pages = {2181}, + Volume = {8}, + Year = {2012}} + +@article{Mor-PR-29, + Author = {P. M. Morse}, + Journal = {Phys. Rev.}, + Pages = {57}, + Volume = {34}, + Year = {1929}} + +@article{MorSen-PRB-91, + Author = {S. Moroni and G. Senatore}, + Journal = {Phys. Rev. B}, + Pages = {9864}, + Volume = {{44}}, + Year = {1991}} + +@article{MorWuYan-JCP-05, + Author = {P. Mori-S{\'a}nchez and Q. Wu and W. Yang}, + Journal = {J. Chem. Phys.}, + Pages = {062204}, + Volume = {123}, + Year = {2005}} + +@article{MosJezSza-IJQC-93, + Author = {R. Moszynski and B. Jeziorski and K. Szalewicz}, + Journal = {Int. J. Quantum. Chem.}, + Pages = {409}, + Volume = {45}, + Year = {1993}} + +@article{MosSan-IJQC-91, + Author = {F. Moscardo and E. San-Fabian}, + Journal = {Int. J. Quantum. Chem.}, + Pages = {23}, + Volume = {{40}}, + Year = {1991}} + +@article{MosSan-PRA-91, + Author = {F. Moscard\'o and E. San-Fabi\'an}, + Journal = {Phys. Rev. A}, + Pages = {1549}, + Volume = {44}, + Year = {1991}} + +@article{MosSchLeeKal-JCP-82, + Author = {J. W. Moskowitz and K. E. Schmidt and M. A. Lee and M. H. Kalos}, + Journal = {J. Chem. Phys.}, + Pages = {349}, + Title = {{A new look at correlation energy in atomic and molecular systems. II. The application of the Green's function Monte Carlo method to LiH}}, + Volume = {77}, + Year = {1982}} + +@article{MosYabBon-TEC-66, + Author = {A. F. Moskvin and O. P. Yablonskii and L. F. Bondar}, + Journal = {Theor. Exp. Chem.}, + Pages = {636}, + Volume = {2}, + Year = {1966}} + +@article{MugPalNavEgu-PR-04, + Author = {J. G. Muga and J. P. Palao and B. Navarro and I. L. Egusquiza}, + Journal = {Phys. Rep.}, + Pages = {357}, + Volume = {395}, + Year = {2004}} + +@article{Mul-PLA-84, + Author = {A. M. K. M{\"u}ller}, + Journal = {Phys. Lett. A}, + Pages = {446}, + Volume = {105}, + Year = {1984}} + +@article{murray:7145, + Author = {Christopher W. Murray and Nicholas C. Handy and Roger D. Amos}, + Journal = {The Journal of Chemical Physics}, + Keywords = {OZONE; SULFUR; BERYLLIUM; HYDROCARBONS; PERTURBATION THEORY; DENSITY FUNCTIONAL METHOD; ACCURACY; DIMERS; GROUND STATES; PHYSICAL PROPERTIES}, + Number = {9}, + Pages = {7145-7151}, + Publisher = {AIP}, + Title = {A study of O[sub 3], S[sub 3], CH[sub 2], and Be[sub 2] using Kohn--Sham theory with accurate quadrature and large basis sets}, + Url = {http://link.aip.org/link/?JCP/98/7145/1}, + Volume = {98}, + Year = {1993}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/98/7145/1}} + +@article{MusAng-CTC-15, + Abstract = {Abstract The charge density response function and the exchange hole are closely related to each other via the fundamental fluctuation--dissipation theorem of physics. A simple approximate model of the static response function is visually compared on several examples in order to demonstrate this relationship. This study is completed by illustrating the well-known isomorphism between the exchange hole and the square of the dominant localized orbital lying in the space region of the reference point of the exchange hole function. The implications of these relationships for the interpretation of common chemical concepts, such as delocalization, are discussed. }, + Author = {Bastien Mussard and J\'anos G. \'Angy\'an}, + Doi = {http://dx.doi.org/10.1016/j.comptc.2014.10.039}, + Issn = {2210-271X}, + Journal = {Computational and Theoretical Chemistry}, + Keywords = {Topological analysis}, + Note = {Special Issue: Understanding structure and reactivity from topology and beyond}, + Number = {0}, + Pages = {44 - 52}, + Title = {Relationships between charge density response functions, exchange holes and localized orbitals}, + Url = {http://www.sciencedirect.com/science/article/pii/S2210271X14004952}, + Volume = {1053}, + Year = {2015}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S2210271X14004952}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.comptc.2014.10.039}} + +@article{MusAng-TCA-15, + Author = {B. Mussard and J. G. \'Angy\'an}, + Doi = {http://dx.doi.org/10.1007/s00214-015-1751-2}, + Journal = {Theor. Chem. Acc.}, + Pages = {148}, + Volume = {134}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s00214-015-1751-2}} + +@incollection{MusCocAssOttUmrTou-AQC-18, + Author = {B. Mussard and E. Coccia and R. Assaraf and M. Otten and C. J. Umrigar and J. Toulouse}, + Booktitle = {Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems}, + Doi = {10.1016/bs.aiq.2017.05.005}, + Editor = {P. E. Hoggan}, + Pages = {255-270}, + Publisher = {Academic Press}, + Series = {Advances in Quantum Chemistry Vol. 76}, + Title = {Time-dependent linear-response variational Monte Carlo}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1016/bs.aiq.2017.05.005}} + +@article{MusReiAngTou-JCP-15, + Author = {B. Mussard and P. Reinhardt and J. G. \'Angy\'an and J. Toulouse}, + Date-Modified = {2019-08-01 12:02:10 +0200}, + Doi = {10.1063/1.4918710}, + Journal = {J. Chem. Phys.}, + Note = {Erratum: J. Chem. Phys. {\bf 142}, 219901 (2015)}, + Pages = {154123}, + Title = {Spin-Unrestricted Random-Phase Approximation With Range Separation: Benchmark On Atomization Energies And Reaction Barrier Heights}, + Volume = {142}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4918710}} + +@misc{MusReiAngTou-JJJ-XX-note, + Note = {See the supplementary material for the detailed results of the calculations on the AE49 and DBH24/08 datasets.}} + +@article{MusRocJanAng-JCTC-16, + Author = {B. Mussard and D. Rocca and G. Jansen and J. G. \'Angy\'an}, + Doi = {10.1021/acs.jctc.5b01129}, + Journal = {J. Chem. Theory Comput.}, + Pages = {2191-2202}, + Title = {Dielectric Matrix Formulation of Correlation Energies in the Random Phase Approximation: Inclusion of Exchange Effects}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b01129}} + +@article{MusRocJanAng-JJJ-XX, + Author = {B. Mussard and D. Rocca and G. Jansen and J. G. \'Angy\'an}, + Note = {unpublished}} + +@article{MusSzaAng-JCTC-14, + Author = {B. Mussard and P. G. Szalay and J. G. \'Angy\'an}, + Journal = {J. Chem. Theory Comput.}, + Pages = {1968}, + Volume = {10}, + Year = {2014}} + +@misc{MusTou-JJJ-XX, + Author = {B. Mussard and J. Toulouse}, + Note = {Fractional-charge and fractional-spin errors in range-separated density-functional theory, Mol. Phys., to appear (2016); preprint arXiv:1607.03621}} + +@article{MusTou-MP-17, + Author = {Bastien Mussard and Julien Toulouse}, + Journal = {Mol. Phys.}, + Pages = {161-173}, + Title = {Fractional-charge and fractional-spin errors in range-separated density-functional theory}, + Volume = {115}, + Year = {2017}} + +@article{Nag-IJQC-04, + Author = {A. Nagy}, + Journal = {Int. J. Quantum Chem.}, + Pages = {256}, + Volume = {99}, + Year = {2004}} + +@article{Nag-IJQC-98, + Author = {A. Nagy}, + Journal = {Int. J. 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Phys.}, + Pages = {9504}, + Volume = {118}, + Year = {2003}} + +@article{NiqFucGon-PRL-03, + Author = {Y. M. Niquet and M. Fuchs and X. Gonze}, + Journal = {Phys. Rev. Lett.}, + Pages = {219301}, + Volume = {90}, + Year = {2003}} + +@article{NiqGon-PRB-04, + Author = {Y. M. Niquet and X. Gonze}, + Journal = {Phys. Rev. B}, + Pages = {245115}, + Volume = {70}, + Year = {2004}} + +@misc{Nis-BOOK-05, + Title = {NIST Chemistry WebBook, NIST Standard Reference Database Number 69, June 2005 Release}, + Url = {http://webbook.nist.gov/chemistry York}, + Bdsk-Url-1 = {http://webbook.nist.gov/chemistry%20York}} + +@book{NIST-BOOK-05, + Address = {Gaithersburg}, + Editor = {P. J. Linstrom and W. G. Mallard}, + Publisher = {NIST}, + Title = {NIST Chemistry WebBook, NIST Standard Reference Database Number 69}, + Year = {June 2005}} + +@misc{NIST-BOOK-15, + Author = {{NIST Computational Chemistry Comparison and Benchmark Database}}, + Editor = {{Russell D. 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Phys.}, + Pages = {4543}, + Volume = {8}, + Year = {2006}} + +@article{PeaHelSalKeaLutTozHan-PCCP-06, + Author = {M. J. G. Peach and T. Helgaker and P. Salek and T. W. Keal and O. B. Lutn{\ae}s and D. J. Tozer and N. C. Handy}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {558}, + Volume = {8}, + Year = {2006}} + +@article{PeaTeaHelToz-JCTC-15, + Author = {M. J. G. Peach and A. M. Teale and T. Helgaker and D. J. Tozer}, + Journal = {J. Chem. Theory Comput.}, + Pages = {5262}, + Volume = {11}, + Year = {2015}} + +@article{PeaToz-JPCA-12, + Author = {M. J. G. Peach and D. J. Tozer}, + Journal = {J. Phys. Chem. A}, + Pages = {9783}, + Volume = {116}, + Year = {2012}} + +@misc{PedJen-JJJ-XX, + Author = {J. K. Pedersen and H. J. A. Jensen}, + Note = {(unpublished)}, + Title = {{A second order MCSCF-DFT hybrid algorithm}}} + +@misc{PedJen-JJJ-XX_fr, + Author = {J. K. Pedersen and H. J. A. Jensen}, + Note = {non publi{\'e}}} + +@phdthesis{Ped-THESIS-04, + Address = {Odense}, + Author = {J. K. Pedersen}, + School = {University of Southern Denmark}, + Title = {Description of correlation and relativistic effects in calculations of molecular properties}, + Type = {{PhD thesis}}, + Year = {2004}} + +@article{PeiNecWar-PRA-03, + Author = {K. Peirs and D. Van Neck and M. Waroquier}, + Eid = {012505}, + Issue = {1}, + Journal = {Physical Review A (Atomic, Molecular, and Optical Physics)}, + Keywords = {density functional theory; atomic structure; Green's function methods; ab initio calculations}, + Numpages = {12}, + Page = {012505}, + Publisher = {APS}, + Title = {Algorithm to derive exact exchange-correlation potentials from correlated densities in atoms}, + Url = {http://link.aps.org/abstract/PRA/v67/e012505}, + Volume = {67}, + Year = {2003}, + Bdsk-Url-1 = {http://link.aps.org/abstract/PRA/v67/e012505}} + +@article{PerBurErn-PRL-96, + Author = {J. P. Perdew and K. 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Phys}, + Pages = {9982}, + Volume = {105}, + Year = {1996}} + +@article{PerErnBurSav-IJQC-97, + Author = {J. P. Perdew and M. Ernzerhof and K. Burke and A. Savin}, + Journal = {Int. J. Quantum Chem.}, + Pages = {197}, + Volume = {{61}}, + Year = {1997}} + +@article{PerGieGriBae-JCP-07, + Author = {K. Pernal and K. Giesbertz and O. Gritsenko and E. J. Baerends}, + Journal = {J. Chem. Phys.}, + Pages = {214101}, + Volume = {127}, + Year = {2007}} + +@article{PerGriBae-PRA-07, + Author = {K. Pernal and O. Gritsenko and E. J. Baerends}, + Journal = {Phys. Rev. A}, + Pages = {012506}, + Volume = {75}, + Year = {2007}} + +@article{Per-IJQC-93, + Author = {J. P. Perdew}, + Journal = {Int. J. Quantum. Chem.: Quantum Chem. Symp.}, + Pages = {93}, + Volume = {27}, + Year = {1993}} + +@incollection{Per-INC-91, + Address = {berlin}, + Author = {J. P. Perdew}, + Booktitle = {Electronic Structure of Solids '91}, + Editor = {P. Ziesche and H. Eschrig}, + Publisher = {Akademie Verlag}, + Year = {1991}} + +@article{Per-JCP-12, + Author = {K. Pernal}, + Journal = {J. Chem. Phys.}, + Pages = {184105}, + Title = {{Excitation energies from range-separated time-dependent density and density matrix functional theory}}, + Volume = {136}, + Year = {2012}} + +@article{PerLanSah-PRL-77, + Author = {J. P. Perdew and D. C. Langreth and V. Sahni}, + Journal = {Phys. Rev. Lett.}, + Pages = {1030}, + Volume = {{38}}, + Year = {1977}} + +@article{PerLev-PRL-83, + Author = {J. P. Perdew and M. Levy}, + Journal = {Phys. Rev. Lett.}, + Pages = {1884}, + Volume = {51}, + Year = {1983}} + +@article{PerMcMZun-PRA-81, + Author = {J. P. Perdew and E. R. McMullen and A. Zunger}, + Journal = {Phys. Rev. A}, + Pages = {2785}, + Volume = {{23}}, + Year = {1981}} + +@article{PerParLevBal-PRL-82, + Author = {J. P. Perdew and R. G. Parr and M. Levy and J. L. Balduz}, + Journal = {Phys. Rev. Lett.}, + Pages = {1691}, + Title = {Density-functional theory for fractional particle number: Derivative discontinuity of the energy}, + Volume = {49}, + Year = {1982}} + +@article{PerPerMorIll-JCC-07, + Author = {A. J. P\'erez-Jim\'enez and J. M. P\'erez-Jord\'a and I. De P. R. Moreira and F. Illas}, + Journal = {J. Comput. Chem.}, + Pages = {2559}, + Volume = {28}, + Year = {2007}} + +@article{PerPerSan-JCP-07, + Author = {A. J. P\'erez-Jim\'enez and J. M. P\'erez-Jord\'a and J. C. Sancho-Garc\'ia}, + Journal = {J. Chem. Phys.}, + Pages = {104102}, + Title = {Combining two-body density correlation functionals with multiconfigurational wave functions using natural orbitals and occupation numbers}, + Volume = {127}, + Year = {2007}} + +@article{Per-PRA-10, + Author = {Katarzyna Pernal}, + Journal = {Phys. Rev. A}, + Pages = {052511}, + Volume = {81}, + Year = {2010}} + +@article{Per-PRB-86, + Author = {J. P. Perdew}, + Journal = {Phys. Rev. B}, + Pages = {8822}, + Volume = {{33}}, + Year = {1986}} + +@article{Per-PRL-85, + Author = {J. P. Perdew}, + Journal = {Phys. Rev. Lett.}, + Pages = {1665}, + Volume = {{55}}, + Year = {1985}} + +@article{PerSavBur-PRA-95, + Author = {J. P. Perdew and A. Savin and K. Burke}, + Journal = {Phys. Rev. A}, + Pages = {4531}, + Title = {{Escaping the symmetry dilemma through a pair-density interpretation of spin-density functional theory}}, + Volume = {51}, + Year = {1995}} + +@article{PerWan2-PRB-92, + Author = {J. P. Perdew and Y. Wang}, + Journal = {Phys. Rev. B}, + Pages = {12947}, + Volume = {{46}}, + Year = {1992}} + +@article{PerWan-PRB-86, + Author = {J. P. Perdew and Y. Wang}, + Journal = {Phys. Rev. B}, + Pages = {8800}, + Volume = {{33}}, + Year = {1986}} + +@article{PerWan-PRB-92, + Author = {J. P. Perdew and Y. Wang}, + Journal = {Phys. Rev. B}, + Pages = {13244}, + Volume = {45}, + Year = {1992}} + +@article{PerZun-PRB-81, + Author = {J. P. Perdew and A. Zunger}, + Journal = {Phys. Rev. B}, + Pages = {5048}, + Volume = {23}, + Year = {1981}} + +@article{PetDun-JCP-02, + Author = {{K. A. Peterson and T. H. Dunning, Jr}}, + Journal = {J. Chem. Phys.}, + Pages = {10548}, + Volume = {117}, + Year = {2002}} + +@article{PetDun-JPC-95, + Author = {{K. A. Peterson and T. H. Dunning Jr.}}, + Journal = {J. Phys. Chem.}, + Pages = {3898}, + Volume = {99}, + Year = {1995}} + +@article{PetGosGro-PRL-96, + Author = {M. Petersilka and U. J. Gossmann and E. K. U. Gross}, + Journal = {Phys. Rev. Lett.}, + Pages = {1212}, + Volume = {76}, + Year = {1996}} + +@article{PetGro-IJQC-96, + Author = {M. Petersilka and E. K. U. Gross}, + Journal = {Int. J. Quantum Chem. Symp.}, + Pages = {1393}, + Volume = {30}, + Year = {1996}} + +@article{PetHolChaNigUmr-PRL-12, + Author = {F. R. Petruzielo and A. A. Holmes and H. J. Changlani and M. P. Nightingale and C. J. Umrigar}, + Journal = {Phys. Rev. Lett.}, + Pages = {230201}, + Title = {Semistochastic Projector Monte Carlo Method}, + Volume = {109}, + Year = {2012}} + +@article{PetKenDun-JCP-93b, + Author = {{K. A. Peterson, R. A. Kendall and T. H. Dunning Jr.}}, + Journal = {J. Chem. Phys.}, + Pages = {9790}, + Volume = {99}, + Year = {1993}} + +@article{PetTouUmr-JCP-11, + Author = {F. R. Petruzielo and J. Toulouse and C. J. Umrigar}, + Journal = {J. Chem. Phys.}, + Pages = {064104}, + Title = {Basis set construction for molecular electronic structure theory: Natural orbital and Gauss--Slater basis for smooth pseudopotentials}, + Volume = {134}, + Year = {2011}} + +@article{PetTouUmr-JCP-12, + Author = {F. R. Petruzielo and J. Toulouse and C. J. Umrigar}, + Date-Modified = {2019-05-13 20:57:32 +0200}, + Journal = {J. Chem. Phys.}, + Pages = {124116}, + Title = {{Approaching Chemical Accuracy With Quantum Monte Carlo}}, + Volume = {136}, + Year = {2012}} + +@article{PevHea-JCP-13, + Author = {Roberto Peverati and Martin Head-Gordon}, + Journal = {J. Chem. Phys.}, + Pages = {024110}, + Title = {Orbital optimized double-hybrid density functionals}, + Volume = {139}, + Year = {2013}} + +@article{PevTru-JPCL-11, + Author = {Roberto Peverati and Donald G. Truhlar}, + Journal = {J. Phys. Chem. Lett.}, + Pages = {2810}, + Volume = {2}, + Year = {2011}} + +@article{PevTru-JPCL-12, + Author = {Roberto Peverati and Donald G. Truhlar}, + Journal = {J. Phys. Chem. Lett.}, + Pages = {117}, + Volume = {3}, + Year = {2012}} + +@article{PevTru-PTRSA-14, + Abstract = {Kohn{\textendash}Sham density functional theory is in principle an exact formulation of quantum mechanical electronic structure theory, but in practice we have to rely on approximate exchange{\textendash}correlation (xc) functionals. The objective of our work has been to design an xc functional with broad accuracy across as wide an expanse of chemistry and physics as possible, leading{\textemdash}as a long-range goal{\textemdash}to a functional with good accuracy for all problems, i.e. a universal functional. To guide our path towards that goal and to measure our progress, we have developed{\textemdash}building on earlier work of our group{\textemdash}a set of databases of reference data for a variety of energetic and structural properties in chemistry and physics. These databases include energies of molecular processes, such as atomization, complexation, proton addition and ionization; they also include molecular geometries and solid-state lattice constants, chemical reaction barrier heights, and cohesive energies and band gaps of solids. For this paper, we gather many of these databases into four comprehensive databases, two with 384 energetic data for chemistry and solid-state physics and another two with 68 structural data for chemistry and solid-state physics, and we test two wave function methods and 77 density functionals (12 Minnesota meta functionals and 65 others) in a consistent way across this same broad set of data. We especially highlight the Minnesota density functionals, but the results have broader implications in that one may see the successes and failures of many kinds of density functionals when they are all applied to the same data. Therefore, the results provide a status report on the quest for a universal functional.}, + Author = {Peverati, Roberto and Truhlar, Donald G.}, + Doi = {10.1098/rsta.2012.0476}, + Isbn = {1471-2962}, + Issn = {1364-503X}, + Journal = {Phil. Trans. R. Soc. A}, + Note = {preprint at http://arxiv.org/abs/1212.0944}, + Number = {2011}, + Pages = {20120476}, + Publisher = {The Royal Society}, + Title = {Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics}, + Volume = {372}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1098/rsta.2012.0476}} + +@article{PhiKanZgi-JCP-15, + Author = {J. J. Phillips and A. A. Kananenka and D. Zgid}, + Journal = {J. Chem. Phys.}, + Pages = {194108}, + Volume = {142}, + Year = {2015}} + +@article{PicGos-MP-73, + Author = {B. T. Pickup and O. Goscinski}, + Journal = {Mol. Phys.}, + Pages = {1013}, + Volume = {26}, + Year = {1973}} + +@book{PinNoz-BOOK-89, + Author = {D. Pines and P. Nozi\`eres}, + Publisher = {Addison-Wesley Publishing Company}, + Title = {The Theory of Quantum Liquids}, + Year = {1989}} + +@article{PisDov-IJQC-80, + Author = {C. Pisani and R. Dovesi}, + Journal = {Int. J. Quantum Chem.}, + Pages = {501}, + Volume = {17}, + Year = {1980}} + +@article{PisMasCasHalSchUsv-JCC-08, + Author = {C. Pisani and L. Maschio and S. Casassa and M. Halo and M. Sch\"utz and D. Usvyat}, + Journal = {J. Comput. Chem.}, + Pages = {2113}, + Volume = {29}, + Year = {2008}} + +@article{BytLaiRuedenJCP05, + Author = {Bytautas,Laimutis and Ruedenberg,Klaus}, + Doi = {10.1063/1.1869493}, + Eprint = {https://doi.org/10.1063/1.1869493}, + Journal = {The Journal of Chemical Physics}, + Number = {15}, + Pages = {154110}, + Title = {Correlation energy extrapolation by intrinsic scaling. IV. Accurate binding energies of the homonuclear diatomic molecules carbon, nitrogen, oxygen, and fluorine}, + Url = {https://doi.org/10.1063/1.1869493}, + Volume = {122}, + Year = {2005}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1869493}} + +@article{pittner:10275, + Author = {Jiri Pittner and Petr Nachtigall and Petr Carsky and Jozef Masik and Ivan Hubac}, + Journal = {The Journal of Chemical Physics}, + Keywords = {organic compounds; silicon compounds; coupled cluster calculations; configuration interactions}, + Number = {21}, + Pages = {10275-10282}, + Publisher = {AIP}, + Title = {Assessment of the single-root multireference Brillouin--Wigner coupled- cluster method: Test calculations on CH[sub 2], SiH[sub 2], and twisted ethylene}, + Url = {http://link.aip.org/link/?JCP/110/10275/1}, + Volume = {110}, + Year = {1999}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/110/10275/1}} + +@article{PolColLeiStoWerSav-IJQC-03, + Author = {R. Pollet and F. Colonna and T. Leininger and H. Stoll and H.-J. Werner and A. Savin}, + Journal = {Int. J. Quantum. Chem.}, + Pages = {84}, + Title = {Exchange-Correlation Energies and Correlation Holes for Some Two- and Four-Electron Atoms along a Nonlinear Adiabatic Connection in Density Functional Theory}, + Volume = {{91}}, + Year = {2003}} + +@article{PolSavLeiSto-JCP-02, + Author = {R. Pollet and A. Savin and T. Leininger and H. Stoll}, + Journal = {J. Chem. Phys.}, + Pages = {1250}, + Title = {Combining multideterminantal wave functions with density functionals to handle near-degeneracy in atoms and molecules}, + Volume = {{116}}, + Year = {2002}} + +@phdthesis{Pol-THESIS-01, + Author = {R. Pollet}, + School = {Universit\'e Paris 6}, + Title = {D\'eveloppement et applications d'une m\'ethode g\'en\'eralisant la th\'eorie de la fonctionnelle de la densit\'e \`a plusieurs d\'eterminants de Slater}, + Type = {Th\`ese de doctorat}, + Year = {2001}} + +@article{Pop-RMP-99, + Author = {J. A. Pople}, + Date-Modified = {2019-05-13 20:11:17 +0200}, + Journal = {Rev. Mod. Phys.}, + Pages = {1267}, + Title = {{Nobel Lecture: Quantum Chemical Models}}, + Volume = {{71}}, + Year = {1999}} + +@article{PorDer-PRA-02, + Author = {S. G. Porsev and A. Derevianko}, + Journal = {Phys. Rev. A}, + Pages = {020701(R)}, + Volume = {65}, + Year = {2002}} + +@article{PraWooPetDunWil-TCA-11, + Author = {{B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., and A. K. Wilson}}, + Journal = {Theor. Chem. Acc.}, + Pages = {69}, + Volume = {128}, + Year = {2011}} + +@article{PreBevFah-PRB-02, + Author = {David Prendergast and David Bevan and Stephen Fahy}, + Journal = {Phys. Rev. B}, + Pages = {155104}, + Volume = {66}, + Year = {2002}} + +@article{PreNolFilFahGre-JCP-01, + Author = {D. Prendergast and M. Nolan and C. Filippi and S. Fahy and J. C. Greer}, + Journal = {J. Chem. Phys.}, + Pages = {1626}, + Volume = {{115}}, + Year = {2001}} + +@book{PreTeuVetFla-BOOK-92, + Address = {Cambridge}, + Author = {W. Press and S. Teukolsky and W. Vetterling and B. Flannery}, + Publisher = {Cambridge University Press}, + Title = {Numerical Recipes}, + Year = {1992}} + +@article{Pul-MP-69, + Author = {P. Pulay}, + Journal = {Mol. Phys.}, + Pages = {197}, + Volume = {17}, + Year = {1969}} + +@misc{Qmc-PROG-XX, + Note = {QMCMOL, a quantum Monte Carlo program written by R. Assaraf, F. Colonna, X. Krokidis, P. Reinhardt and coworkers.}, + Url = {http://www.lct.jussieu.fr/pagesequipe/qmcmol/qmcmol/}, + Bdsk-Url-1 = {http://www.lct.jussieu.fr/pagesequipe/qmcmol/qmcmol/}} + +@misc{Quantumexpressoweb-PROG-XX, + Note = {\url{http://www.quantum-espresso.org}}, + Title = {QUANTUM ESPRESSO, an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale}} + +@article{RabBaeNeu-PRB-15, + Author = {E. Rabani and R. Baer and D. Neuhauser}, + Journal = {Phys. Rev. B}, + Pages = {235302}, + Volume = {91}, + Year = {2015}} + +@article{rabinovitch:1807, + Author = {B. S. Rabinovitch and John E. Douglas and F. S. Looney}, + Journal = {The Journal of Chemical Physics}, + Number = {11}, + Pages = {1807-1808}, + Publisher = {AIP}, + Title = {The Thermal Trans-Cis Isomerization of Dideuteroethylene}, + Url = {http://link.aip.org/link/?JCP/20/1807/2}, + Volume = {20}, + Year = {1952}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/20/1807/2}} + +@book{Rai-BOOK-72, + Address = {Amsterdam-London}, + Author = {S. Raimes}, + Publisher = {North-Holland Publishing Company}, + Title = {Many-electron theory}, + Year = {1972}} + +@article{Raj-ACP-80, + Author = {A. K. Rajagopal}, + Journal = {Adv. Chem. Phys.}, + Pages = {59}, + Volume = {41}, + Year = {1980}} + +@article{RajCal-PRB-73, + Author = {A. K. Rajagopal and J. Callaway}, + Journal = {Phys. Rev. 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Toulouse}, + Note = {unpublished}} + +@article{RebSavTou-MP-13, + Author = {E. Rebolini and A. Savin and J. Toulouse}, + Journal = {Mol. Phys.}, + Pages = {1219}, + Title = {Electronic excitations from a linear-response range-separated hybrid scheme}, + Volume = {111}, + Year = {2013}} + +@article{RebTeaHelSavTou-MP-18, + Author = {E. Rebolini and A. M. Teale and T. Helgaker and A. Savin and J. Toulouse}, + Doi = {doi.org/10.1080/00268976.2017.1422811}, + Journal = {Mol. Phys.}, + Pages = {1443-1451}, + Title = {Excitation energies from G\"orling--Levy perturbation theory along the range-separated adiabatic connection}, + Volume = {116}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2017.1422811}} + +@phdthesis{Reb-THESIS-14, + Author = {E. Rebolini}, + School = {Universit\'e Pierre et Marie Curie}, + Title = {Range-separated density-functional theory for molecular excitation energies}, + Type = {{Th\`ese de doctorat}}, + Url = {https://tel.archives-ouvertes.fr/tel-01027522}, + Year = {2014}, + Bdsk-Url-1 = {https://tel.archives-ouvertes.fr/tel-01027522}} + +@phdthesis{Reb-THESIS-14_eng, + Author = {E. Rebolini}, + School = {Universit\'e Pierre et Marie Curie}, + Title = {Range-separated density-functional theory for molecular excitation energies}, + Type = {{PhD thesis}}, + Url = {https://tel.archives-ouvertes.fr/tel-01027522}, + Year = {2014}, + Bdsk-Url-1 = {https://tel.archives-ouvertes.fr/tel-01027522}} + +@article{RebTou-JCP-16, + Author = {E. Rebolini and J. Toulouse}, + Doi = {http://dx.doi.org/10.1063/1.4943003}, + Journal = {J. Chem. Phys.}, + Pages = {094107}, + Title = {Range-separated time-dependent density-functional theory with a frequency-dependent second-order Bethe-Salpeter correlation kernel}, + Volume = {144}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4943003}} + +@misc{RebTou-JJJ-XX-note1, + Note = {The last two terms of the kernel in Eq. (31) of Ref.~\onlinecite{ZhaSteYan-JCP-13} contain non-antisymmetrized two-electron integrals. However, these terms can also be written with a factor of $1/2$ and antisymmetrized two-electron integrals, leading to our Eq.~(\ref{eq:eff kernel iajb}).}} + +@incollection{RebTouSav-INC-13, + Author = {E. Rebolini and J. Toulouse and A. Savin}, + Booktitle = {Electronic Structure and Reactivity}, + Editor = {S. K. Ghosh and P. K. Chattaraj}, + Note = {preprint at http://arxiv.org/abs/1304.1314}, + Pages = {367-390}, + Publisher = {CRC Press}, + Series = {Concepts and Methods in Modern Theoretical Chemistry Vol. 1}, + Title = {Electronic excitation energies of molecular systems from the Bethe-Salpeter equation: Example of the H$_2$ molecule}, + Year = {2013}} + +@misc{RebTouSav-JJJ-XX-note, + Note = {With the notations used here, the Hubbard model is obtained for $\Delta\varepsilon = 2 t$ and $J_{11}=J_{22}=J_{12}=J_{12}=K_{12}=U/2$ where $t$ is the hopping parameter and $U$ is the on-site Coulomb interaction.}} + +@article{RebTouTeaHelSav-JCP-14, + Author = {E. Rebolini and J. Toulouse and A. M. Teale and T. Helgaker and A. Savin}, + Doi = {http://dx.doi.org/10.1063/1.4890652}, + Journal = {Journal of Chemical Physics}, + Pages = {044123}, + Title = {Excitation energies along a range-separated adiabatic connection}, + Volume = {141}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4890652}} + +@misc{RebTouTeaHelSav-JJJ-XX-sup, + Note = {See supplementary material at http://xxxxxxxx for the fits of the total and excitation energies.}} + +@article{RebTouTeaHelSav-MP-15, + Author = {E. Rebolini and J. Toulouse and A. M. Teale and T. Helgaker and A. Savin}, + Doi = {http://dx.doi.org/10.1080/00268976.2015.1011248}, + Journal = {Mol. Phys.}, + Pages = {1740}, + Title = {Excited states from range-separated density-functional perturbation theory}, + Volume = {113}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1080/00268976.2015.1011248}} + +@article{RebTouTeaHelSav-PRA-15, + Author = {E. Rebolini and J. Toulouse and A. M. Teale and T. Helgaker and A. Savin}, + Doi = {http://dx.doi.org/10.1103/PhysRevA.91.032519}, + Journal = {Phys. Rev. A}, + Pages = {032519}, + Title = {Calculating excitation energies by extrapolation along adiabatic connections}, + Volume = {91}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevA.91.032519}} + +@article{RefJaiShaNeaKro-PRB-15, + Author = {Sivan Refaely-Abramson and Manish Jain and Sahar Sharifzadeh and Jeffrey B. Neaton and Leeor Kronik}, + Journal = {Phys. Rev. B}, + Pages = {081204(R)}, + Volume = {92}, + Year = {2015}} + +@article{RefShaGovAutNeaBaeKro-PRL-12, + Author = {S. Refaely-Abramson and Sahar Sharifzadeh and Niranjan Govind and Jochen Autschbach and Jeffrey B. Neaton and Roi Baer and Leeor Kronik}, + Journal = {Phys. Rev. Lett.}, + Pages = {226405}, + Volume = {109}, + Year = {2012}} + +@article{RegTha-JPB-84, + Author = {P. E. Regier and A. J. Thakkar}, + Journal = {J. Phys. 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Rubio}, + Publisher = {Springer}, + Series = {Lecture Notes in Physics Vol. 837}, + Title = {Fundamentals of Time-Dependent Density Functional Theory}, + Year = {2012}} + +@article{TeaCorHel-JCP-09, + Author = {A. M. Teale and S. Coriani and T. Helgaker}, + Journal = {J. Chem. Phys.}, + Pages = {104111}, + Title = {{The calculation of adiabatic-connection curves from full configuration-interaction densities: Two-electron systems}}, + Volume = {130}, + Year = {2009}} + +@article{TeaCorHel-JCP-10b, + Author = {Andrew M. Teale and S. Coriani and Trygve Helgaker}, + Journal = {J. Chem. Phys.}, + Pages = {164112}, + Volume = {133}, + Year = {2010}} + +@article{TeaCorHel-JCP-10, + Author = {Andrew M. Teale and S. Coriani and Trygve Helgaker}, + Journal = {J. Chem. Phys.}, + Pages = {164115}, + Volume = {132}, + Year = {2010}} + +@article{TeaDepToz-JCP-08, + Author = {{A. M. Teale, F. De Proft, and D. J. Tozer}}, + Journal = {J. Chem. 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Phys.}, + Pages = {244112}, + Title = {{Zero-variance zero-bias quantum Monte Carlo estimators of the spherically and system-averaged pair density}}, + Volume = {126}, + Year = {2007}} + +@incollection{TouCafReiHogUmr-INC-12, + Address = {Dordrecht Heidelberg London New York}, + Author = {J. Toulouse and M. Caffarel and P. Reinhardt and P. E. Hoggan and C. J. Umrigar}, + Booktitle = {Advances in the Theory of Quantum Systems in Chemistry and Physics}, + Editor = {P. E. Hoggan and J. Maruani and P. Piecuch and G. Delgado-Barrio and E. J. Br\"andas}, + Pages = {345-353}, + Publisher = {Springer}, + Series = {Progress in Theoretical Chemistry and Physics Vol. 22}, + Title = {Quantum Monte Carlo calculations of electronic excitation energies: The case of the singlet $n\to\pi^*$ (CO) transition in acrolein}, + Year = {2012}} + +@article{TouColSav-JCP-05, + Author = {J. Toulouse and F. Colonna and A. Savin}, + Date-Modified = {2019-08-01 11:56:35 +0200}, + Doi = {10.1063/1.1824896}, + Journal = {J. Chem. Phys.}, + Pages = {014110}, + Title = {Short-range exchange and correlation energy density functionals: Beyond the local-density approximation}, + Volume = {122}, + Year = {2005}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1824896}} + +@article{TouColSav-MP-05, + Author = {Julien Toulouse and Francois Colonna and Andreas Savin}, + Date-Modified = {2019-08-01 11:56:51 +0200}, + Doi = {10.1080/00268970500134615}, + Journal = {Mol. Phys.}, + Pages = {2725}, + Title = {Exchange-correlation potentials and local energies per particle along non-linear adiabatic connections}, + Volume = {103}, + Year = {2005}, + Bdsk-Url-1 = {https://doi.org/10.1080/00268970500134615}} + +@article{TouColSav-PRA-04, + Author = {J. Toulouse and F. Colonna and A. Savin}, + Date-Modified = {2019-08-01 11:57:25 +0200}, + Doi = {10.1103/PhysRevA.70.062505}, + Journal = {Phys. Rev. A}, + Number = {6}, + Pages = {062505}, + Title = {Long-Range--Short-Range Separation Of The Electron-Electron Interaction In Density-Functional Theory}, + Volume = {70}, + Year = {2004}, + Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.70.062505}} + +@misc{TouGerJanSavAng-JJJ-XX-note, + Note = {For Ne$_{2}$ at equilibrium distance with aug-cc-pVQZ basis, the counterpoise correction on the interaction energy is 16 $\mu$H for RSH+RPAx and 62 $\mu$H for standard MP2.}} + +@article{TouGerJanSavAng-PRL-09, + Author = {J. Toulouse and I. C. Gerber and G. Jansen and A. Savin and J. G. \'Angy\'an}, + Date-Modified = {2019-08-01 12:00:17 +0200}, + Doi = {10.1103/PhysRevLett.102.096404}, + Journal = {Phys. Rev. Lett.}, + Pages = {096404}, + Title = {Adiabatic-Connection Fluctuation-Dissipation Density-Functional Theory Based On Range Separation}, + Volume = {102}, + Year = {2009}, + Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.102.096404}} + +@article{TouGorSav-IJQC-06, + Author = {J. Toulouse and P. Gori-Giorgi and A. Savin}, + Journal = {Int. J. Quantum Chem.}, + Pages = {2026}, + Title = {Scaling relations, virial theorem and energy densities for long-range and short-range density functionals}, + Volume = {106}, + Year = {2006}} + +@article{TouGorSav-TCA-05, + Author = {J. Toulouse and P. Gori-Giorgi and A. Savin}, + Date-Modified = {2019-08-01 12:10:05 +0200}, + Doi = {10.1007/s00214-005-0688-2}, + Journal = {Theor. Chem. Acc.}, + Pages = {305}, + Title = {A Short-Range Correlation Energy Density Functional With Multi-Determinantal Reference}, + Volume = {114}, + Year = {2005}, + Bdsk-Url-1 = {https://doi.org/10.1007/s00214-005-0688-2}} + +@misc{Tou-JJJ-XX, + Author = {S. Dubillard and E. Eliav and L. Visscher and R. Bast and T. Saue}, + Note = {unpublished}} + +@article{Tou-PRB-05, + Author = {Julien Toulouse}, + Journal = {Phys. Rev. B}, + Pages = {035117}, + Title = {Simple model of the static exchange-correlation kernel of a uniform electron gas with long-range electron-electron interaction}, + Volume = {72}, + Year = {2005}} + +@article{TouRebGouDobSeaAng-JCP-13, + Author = {Julien Toulouse and Elisa Rebolini and Tim Gould and John F. Dobson and Prasenjit Seal and J\'anos G. \'Angy\'an}, + Journal = {J. Chem. Phys.}, + Pages = {194106}, + Title = {Assessment of range-separated time-dependent density-functional theory for calculating $C_6$ dispersion coefficients}, + Volume = {138}, + Year = {2013}} + +@article{TouSavFla-IJQC-04, + Author = {J. Toulouse and A. Savin and H.-J. Flad}, + Date-Modified = {2019-08-01 11:58:08 +0200}, + Doi = {10.1002/qua.20259}, + Journal = {Int. J. Quantum Chem.}, + Pages = {1047}, + Title = {Short-range exchange-correlation energy of a uniform electron gas with modified electron-electron interaction}, + Volume = {100}, + Year = {2004}, + Bdsk-Url-1 = {https://doi.org/10.1002/qua.20259}} + +@misc{TouSav-JJJ-XX, + Author = {J. Toulouse and A. Savin}, + Title = {in preparation}} + +@article{TouSav-JMS-06, + Author = {Julien Toulouse and Andreas Savin}, + Journal = {J. Mol. Struct. (Theochem)}, + Pages = {147}, + Title = {Local density approximation for long-range or for short-range energy functionals?}, + Volume = {762}, + Year = {2006}} + +@article{TouShaBreAda-JCP-11, + Author = {J. Toulouse and K. Sharkas and E. Br\'emond and C. Adamo}, + Journal = {J. Chem. Phys.}, + Pages = {101102}, + Title = {Rationale for a new class of double-hybrid approximations in density-functional theory}, + Volume = {135}, + Year = {2011}} + +@phdthesis{Tou-THESIS-05, + Author = {J. Toulouse}, + Note = {tel.archives-ouvertes.fr/tel-00550772}, + School = {Universit\'e Pierre et Marie Curie (Paris 6)}, + Year = {2005}} + +@article{TouUmr-JCP-07, + Author = {J. Toulouse and C. J. Umrigar}, + Journal = {J. Chem. Phys.}, + Pages = {084102}, + Title = {{Optimization of quantum Monte Carlo wave functions by energy minimization}}, + Volume = {126}, + Year = {2007}} + +@article{TouUmr-JCP-08, + Author = {J. Toulouse and C. J. Umrigar}, + Journal = {J. Chem. Phys.}, + Pages = {174101}, + Title = {{Full optimization of Jastrow-Slater wave functions with application to the first-row atoms and homonuclear diatomic molecules}}, + Volume = {128}, + Year = {2008}} + +@misc{TouUmr-JJJ-XX, + Author = {J. Toulouse and C. J. Umrigar}, + Note = {unpublished}} + +@misc{TouZhuAngSav-JJJ-XX-note2, + Note = {In the context of density-functional theory RPA is usually derived from the Kohn-Sham reference, while in the context of many-body perturbation theory (see appendices) RPA is usually derived from the HF reference. Therefore, both PBE+RPA and HF+RPA are theoretically justified.}} + +@misc{TouZhuAngSav-JJJ-XX-note3, + Note = {The inverse of a 4-point function $\chi (1,2;1',2')$ is defined according to $\int d1'd2' \chi (1,2;1',2') \chi^{-1} (2',1';4,3) = \delta(1,3) \delta (2,4)$.}} + +@misc{TouZhuAngSav-JJJ-XX-note, + Note = {The short-range self-energy correction $\Delta \Sigma^\sr_\l$ is wrongly missing in Eq.~(11) of Ref.~\onlinecite{TouGerJanSavAng-PRL-09}. However, in practice, this term vanishes in the RPA or RPAx approximation so that the results of Ref.~\onlinecite{TouGerJanSavAng-PRL-09} are correct.}} + +@article{TouZhuAngSav-PRA-10, + Author = {Julien Toulouse and Wuming Zhu and J\'anos G. \'Angy\'an and Andreas Savin}, + Date-Modified = {2019-05-13 20:49:02 +0200}, + Journal = {Phys. Rev. A}, + Pages = {032502}, + Title = {Range-Separated Density-Functional Theory With The Random-Phase Approximation: Detailed Formalism And Illustrative Applications}, + Volume = {82}, + Year = {2010}} + +@article{TouZhuSavJanAng-JCP-11, + Author = {J. Toulouse and W. Zhu and A. Savin and G. Jansen and J. G. \'Angy\'an}, + Date-Modified = {2019-08-01 12:01:35 +0200}, + Doi = {10.1063/1.3626551}, + Journal = {J. Chem. Phys.}, + Pages = {084119}, + Title = {Closed-Shell Ring Coupled Cluster Doubles Theory With Range Separation Applied On Weak Intermolecular Interactions}, + Volume = {135}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3626551}} + +@misc{TouZhuSavJanAng-JJJ-XX, + Author = {J. Toulouse and W. Zhu and A. Savin and G. Jansen and J. G. \'Angyan}, + Note = {unpublished}} + +@misc{TouZhuSavJanAng-JJJ-XX-note, + Note = {In Ref.~\onlinecite{Hes-JCP-11}, AC-RPA, NRPA1, NRPA3, and NRPA4 refer to what we call here RPAx-I, RPAx-II, RPA-SO2, and RPA-SO1, respectively. In addition, NRPA2 corresponds to the variant of Fukuda {\it et al.}, i.e. $2E_{c,\RPAxII}-E_{c,\text{MP2}}$.}} + +@article{TowZupCau-CPC-96, + Author = {M. D. Towler and A. Zupan and M. Caus\'a}, + Journal = {Comp. Phys. Comm.}, + Pages = {181}, + Volume = {98}, + Year = {1996}} + +@article{TozHan-JCP-98, + Author = {D. J. Tozer and N. C. Handy}, + Journal = {J. Chem. Phys.}, + Pages = {10180}, + Volume = {109}, + Year = {1998}} + +@article{Tri-JPB-80, + Author = {H. P. Trivedi}, + Journal = {J. Phys. B}, + Pages = {839}, + Volume = {13}, + Year = {1980}} + +@article{Tru-CPL-98, + Author = {D. G. Truhlar}, + Journal = {Chem. Phys. Lett.}, + Pages = {45}, + Volume = {294}, + Year = {1998}} + +@article{TsuScu-JCP-11, + Author = {T. Tsuchimochi and G. E. Scuseria}, + Journal = {J. Chem. Phys.}, + Pages = {064101}, + Volume = {134}, + Year = {2011}} + +@article{TsuScuSav-JCP-10, + Author = {T. Tsuchimochi and G. E. Scuseria and A. Savin}, + Journal = {J. Chem. Phys.}, + Pages = {024111}, + Volume = {132}, + Year = {2010}} + +@article{TsuSonSuzHir-JCP-10, + Author = {Takao Tsuneda and Jong-Won Song and Satoshi Suzuki and Kimihiko Hirao}, + Journal = {J. Chem. Phys.}, + Pages = {174101}, + Volume = {133}, + Year = {2010}} + +@article{TsuSuzHir-JCP-99, + Author = {Takao Tsuneda and Toshihisa Suzumura and Kimihiko Hirao}, + Journal = {J. Chem. Phys.}, + Pages = {5656}, + Volume = {111}, + Year = {1999}} + +@article{UgaBoy-IJQC-85, + Author = {J. M. Ugalde and R. J. Boyd}, + Journal = {Int. J. Quantum. Chem.}, + Pages = {439}, + Volume = {27}, + Year = {1985}} + +@book{Ull-BOOK-11, + Author = {Carsten A. Ullrich}, + Publisher = {OUP Oxford}, + Title = {Time-Dependent Density-Functional Theory: Concepts and Applications}, + Year = {2011}} + +@article{UllKoh-PRL-01, + Author = {C. A. Ullrich and W. Kohn}, + Journal = {Phys. Rev. Lett.}, + Pages = {093001}, + Volume = {87}, + Year = {2001}} + +@article{UmrFil-PRL-05, + Author = {C. J. Umrigar and C. Filippi}, + Journal = {Phys. Rev. Lett.}, + Pages = {150201}, + Title = {{Energy and variance optimization of many-body wave functions}}, + Volume = {94}, + Year = {2005}} + +@misc{UmrFil-PRL-05-note, + Note = {The convergence in 2 iterations, mentioned near the end of Ref.~\onlinecite{UmrFil-PRL-05} was obtained using the correlated sampling adjustment of $a_\diag$ and the TU Hessian.}} + +@incollection{UmrGon-INC-93, + Address = {Singapore}, + Author = {C. J. Umrigar and X. Gonze}, + Booktitle = {High Performance Computing and its Application to the Physical Sciences, Proceedings of the Mardi Gras '93 Conference}, + Editor = {D. A. Browne {\it et al.}}, + Publisher = {World Scientific}, + Year = {1993}} + +@article{UmrGon-PRA-94, + Author = {C. J. Umrigar and X. Gonze}, + Journal = {Phys. Rev. A}, + Pages = {3827}, + Volume = {50}, + Year = {1994}} + +@article{Umr-IJQC-89, + Author = {C. J. Umrigar}, + Journal = {Int. J. Quantum Chem.}, + Pages = {217}, + Volume = {{23}}, + Year = {1989}} + +@incollection{Umr-INC-99, + Address = {Dordrecht}, + Author = {C. J. Umrigar}, + Booktitle = {Quantum Monte Carlo Methods in Physics and Chemistry}, + Editor = {M. P. Nightingale and C. J. Umrigar}, + Pages = {129}, + Publisher = {Kluwer}, + Series = {NATO ASI Ser. C 525}, + Year = {1999}} + +@article{UmrNigRun-JCP-93, + Author = {C. J. Umrigar and M. P. Nightingale and K. J. Runge}, + Journal = {J. Chem. Phys.}, + Pages = {2865}, + Title = {{A diffusion Monte Carlo algorithm with very small time-step errors}}, + Volume = {99}, + Year = {1993}} + +@article{Umr-PRL-93, + Author = {C. J. Umrigar}, + Journal = {Phys. Rev. Lett.}, + Pages = {408}, + Title = {{Accelerated Metropolis method}}, + Volume = {71}, + Year = {1993}} + +@incollection{UmrSavGon-INC-98, + Author = {Umrigar, C.J. and Savin, A. and Gonze, Xavier}, + Booktitle = {Electronic Density Functional Theory}, + Doi = {10.1007/978-1-4899-0316-7_12}, + Editor = {Dobson, John F. and Vignale, Giovanni and Das, Mukunda P.}, + Pages = {167-176}, + Publisher = {Springer US}, + Title = {Are Unoccupied Kohn-Sham Eigenvalues Related to Excitation Energies?}, + Year = {1998}, + Bdsk-Url-1 = {https://doi.org/10.1007/978-1-4899-0316-7_12}} + +@article{UmrTouFilSorHen-PRL-07, + Author = {C. J. Umrigar and J. Toulouse and C. Filippi and S. Sorella and R. G. Hennig}, + Journal = {Phys. Rev. Lett.}, + Pages = {110201}, + Title = {Alleviation of the Fermion-sign problem by optimization of many-body wave functions}, + Volume = {98}, + Year = {2007}} + +@misc{Umr-UNP-XXb, + Author = {C. J. Umrigar}, + Note = {unpublished}} + +@misc{Umr-UNP-XX, + Author = {C. J. Umrigar}, + Note = {unpublished}} + +@misc{Umr-UNP-XX_fr, + Author = {C. J. Umrigar}, + Note = {non publi{\'e}}} + +@incollection{UmrWilWil-INC-88, + Address = {Berlin}, + Author = {C. J. Umrigar and K. G. Wilson and J. W. Wilkins}, + Booktitle = {Computer Simulation Studies in Condensed Matter Physics: Recent Developments}, + Editor = {D. P. Landau and K. K. Mon and H. B. Sch\"uttler}, + Publisher = {Springer}, + Year = {1988}} + +@article{UmrWilWil-PRL-88, + Author = {C. J. Umrigar and K. G. Wilson and J. W. Wilkins}, + Journal = {Phys. Rev. Lett.}, + Pages = {1719}, + Title = {{Optimized trial wave functions for quantum Monte Carlo calculations}}, + Volume = {60}, + Year = {1988}} + +@article{UtsIch-PRB-80a, + Author = {K. Utsumi and S. Ichimaru}, + Journal = {Phys. Rev. B}, + Pages = {1522}, + Volume = {{22}}, + Year = {1980}} + +@article{UtsIch-PRB-80, + Author = {K. Utsumi and S. Ichimaru}, + Journal = {Phys. Rev. B}, + Pages = {5203}, + Volume = {{22}}, + Year = {1980}} + +@article{Val-JCP-80a, + Author = {S. M. Valone}, + Journal = {J. Chem. Phys.}, + Pages = {4653}, + Volume = {73}, + Year = {1980}} + +@article{VasSin-PRB-72, + Author = {P. Vashista and K.S. Singwi}, + Journal = {Phys. Rev. B}, + Pages = {875}, + Volume = {{6}}, + Year = {1972}} + +@article{VeiCle-JCP-69, + Author = {A. Veillard and E. Clementi}, + Journal = {J. Chem. Phys.}, + Pages = {2415}, + Volume = {{49}}, + Year = {1969}} + +@article{VitDelGor-JCP-05, + Author = {{V. Vitale, F. Della Sala, and A. G\"orling}}, + Journal = {J. Chem. Phys.}, + Pages = {244102}, + Volume = {122}, + Year = {2005}} + +@phdthesis{Vog-THESIS-03, + Author = {M. Vogt}, + School = {University of Cambridge}, + Title = {Spectral Moments in the Homogeneous Electron Gas}, + Year = {2003}} + +@article{VogZimNee-PRB-04, + Author = {M. Vogt and R. Zimmermann and R. J. Needs}, + Journal = {Phys. Rev. B}, + Pages = {045113}, + Volume = {{69}}, + Year = {2004}} + +@article{VosWilNus-CJP-80, + Author = {S. J. Vosko and L. Wilk and M. Nusair}, + Journal = {Can. J. Phys.}, + Pages = {1200}, + Volume = {{58}}, + Year = {1980}} + +@article{VrbDepRot-JCP-88, + Author = {J. Vrbik and M. F. DePasquale and S. M. Rothstein}, + Journal = {J. Chem. Phys.}, + Pages = {3784}, + Volume = {88}, + Year = {1988}} + +@article{VutCamGurHutparPatPetSpaDoyGabDem-JPB-10, + Author = {A. C. Vutha and W. C. Campbell and Y. V. Gurevich and N. R. Hutzler and M. Parsons and D. Patterson and E. Petrik and B. Spaun and J. M. Doyle and G. Gabrielse and D. DeMille}, + Journal = {J. Phys. B}, + Pages = {074007}, + Volume = {43}, + Year = {2010}} + +@article{VydScu-JCP-06, + Author = {O. A. Vydrov and G. E. Scuseria}, + Journal = {J. Chem. Phys.}, + Pages = {234109}, + Volume = {125}, + Year = {2006}} + +@article{VydScuPer-JCP-07, + Author = {Vydrov, O. A. and Scuseria, G. E. and Perdew, J. P.}, + Journal = {J. Chem. Phys.}, + Pages = {154109}, + Title = {Tests of functionals for systems with fractional electron number}, + Volume = {126}, + Year = {2007}} + +@article{VydVoo-JCP-09, + Author = {O. A. Vydrov and T. van Voorhis}, + Journal = {J. Chem. Phys.}, + Pages = {104105}, + Volume = {130}, + Year = {2009}} + +@article{VydVoo-JCP-10b, + Author = {O. A. Vydrov and T. V. Voorhis}, + Journal = {J. Chem. Phys.}, + Pages = {244103}, + Title = {{Nonlocal van der Waals density functional: The simpler the better}}, + Volume = {133}, + Year = {2010}} + +@article{VydVoo-PRL-09, + Author = {O. A. Vydrov and T. van Voorhis}, + Journal = {Phys. Rev. Lett.}, + Pages = {063004}, + Volume = {103}, + Year = {2009}} + +@article{Wal-TFS-45, + Author = {A. D. Walsh}, + Journal = {Trans. Faraday Soc.}, + Pages = {498}, + Volume = {41}, + Year = {1945}} + +@article{WanGauWul-JCP-08, + Author = {{F. Wang, J. Gauss, and C. van W\"ullen}}, + Journal = {J. Chem. Phys.}, + Pages = {064113}, + Volume = {129}, + Year = {2008}} + +@article{WanPer-PRB-91, + Author = {Y. Wang and J.P. Perdew}, + Journal = {Phys. Rev. B}, + Pages = {13298}, + Volume = {{44}}, + Year = {1991}} + +@article{WanSch-JCP-96, + Author = {S. G. Wang and W. H. E. Schwarz}, + Journal = {J. Chem. Phys.}, + Pages = {4641}, + Volume = {{105}}, + Year = {1996}} + +@article{WanSchSmi-PRA-00, + Author = {J. Wang and H. L. Schmider and V. H. Smith}, + Journal = {Phys. Rev. A}, + Pages = {016501}, + Volume = {62}, + Year = {2000}} + +@article{WanSmi-IJQC-94, + Author = {J. Wang and V. H. Smith}, + Journal = {Int. J. Quantum. Chem.}, + Pages = {147}, + Volume = {49}, + Year = {1994}} + +@article{WanTriSmi-JCP-92, + Author = {J. Wang and A. N. Tripathi and V. H. Smith}, + Journal = {J. Chem. Phys.}, + Pages = {9188}, + Volume = {97}, + Year = {1992}} + +@article{WanTriSmi-JCP-94, + Author = {J. Wang and A. N. Tripathi and V. H. Smith}, + Journal = {J. Chem. Phys.}, + Pages = {4842}, + Volume = {101}, + Year = {1994}} + +@article{WanZie-JCP-04, + Author = {F. Wang and T. Ziegler}, + Journal = {J. Chem. Phys.}, + Pages = {12191}, + Volume = {121}, + Year = {2004}} + +@article{WasBur-PRL-05, + Author = {A. Wasserman and K. Burke}, + Journal = {Phys. Rev. Lett.}, + Pages = {163006}, + Volume = {95}, + Year = {2005}} + +@article{WasMaiBur-PRL-03, + Author = {A. Wasserman and N. T. Maitra and K. Burke}, + Journal = {Phys. Rev. Lett.}, + Pages = {263001}, + Volume = {91}, + Year = {2003}} + +@article{WatKamYamUdaMul-MP-04, + Author = {Noboru Watanabe and Yohei Kamata and Kota Yamauchi and Yasuo Udagawa and Thomas M\"uller}, + Journal = {Mol. Phys.}, + Pages = {649}, + Volume = {102}, + Year = {2004}} + +@article{WeiDelGor-JCP-08, + Author = {M. Weimer and F. Della Sala and A. G\"orling}, + Journal = {J. Chem. Phys.}, + Pages = {144109}, + Title = {Multiconfiguration optimized effective potential method for a density-functional treatment of static correlation}, + Volume = {128}, + Year = {2008}} + +@article{WenBer-JCTC-11, + Author = {Shuhao Wen and Gregory J. O. Beran}, + Journal = {J. Chem. Theory Comput.}, + Pages = {3733}, + Volume = {7}, + Year = {2011}} + +@article{WerKno-JCP-88, + Author = {H.-J. Werner and P. J. Knowles}, + Journal = {J. Chem. Phys.}, + Pages = {5003}, + Volume = {{89}}, + Year = {1988}} + +@article{werner:3144, + Author = {Hans-Joachim Werner and Ernst-Albrecht Reinsch}, + Issue = {6}, + Journal = {The Journal of Chemical Physics}, + Keywords = {CONFIGURATION INTERACTION; ELECTRON CORRELATION; ELECTRONIC STRUCTURE; WAVE FUNCTIONS; DIPOLE MOMENTS; POTENTIAL ENERGY; MOLECULAR MODELS}, + Page = {3144-3156}, + Publisher = {AIP}, + Title = {The self-consistent electron pairs method for multiconfiguration reference state functions}, + Url = {http://link.aip.org/link/?JCP/76/3144/1}, + Volume = {76}, + Year = {1982}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/76/3144/1}} + +@book{Weyl-56, + Address = {New York}, + Author = {H. Weyl}, + Publisher = {Dover}, + Title = {Theory of Groups and Quantum Mechanics}, + Year = {1956}} + +@article{WhiBur-JCP-05, + Author = {Takeyce K. Whittingham and Kieron Burke}, + Journal = {J. Chem. Phys.}, + Number = {13}, + Pages = {134108}, + Title = {Relations between coordinate and potential scaling in the high-density limit}, + Volume = {122}, + Year = {2005}} + +@article{WilMouDun-JMS-96, + Author = {A. K. Wilson and T. v. Mourik and T. H. Dunning}, + Journal = {J. Mol. Struct.}, + Pages = {339}, + Volume = {388}, + Year = {1996}} + +@article{WilWooPetDun-JCP-99, + Author = {A.K. Wilson and D.E. Woon and K.A. Peterson and T.H.Dunning}, + Journal = {J. Chem. Phys.}, + Pages = {7667}, + Volume = {110}, + Year = {1999}} + +@article{WodJanRagCor-JPCA-08, + Author = {{M. D. Wodrich, D. F. Jana, P. v. R. Schleyer, and C. Corminboeuf}}, + Journal = {J. Phys. Chem. A}, + Pages = {11495}, + Volume = {112}, + Year = {2008}} + +@article{Wol-PRL-89, + Author = {Wolff, U.}, + Doi = {10.1103/PhysRevLett.62.361}, + Issue = {4}, + Journal = {Phys. Rev. Lett.}, + Numpages = {0}, + Pages = {361--364}, + Publisher = {American Physical Society}, + Title = {{Collective Monte Carlo updating for spin systems}}, + Url = {http://link.aps.org/doi/10.1103/PhysRevLett.62.361}, + Volume = {62}, + Year = {1989}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.62.361}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.62.361}} + +@article{wolinski:3647, + Author = {Krzysztof Wolinski and Peter Pulay}, + Journal = {The Journal of Chemical Physics}, + Keywords = {PERTURBATION THEORY; WAVE FUNCTIONS; ELECTRONIC STRUCTURE; DIPOLE MOMENTS; AFFINITY; IONIZATION POTENTIAL; POTENTIAL ENERGY SURFACES; HYDROFLUORIC ACID; FLUORINE; ETHYLENE; OZONE; FORMALDEHYDE; ELECTRON CORRELATION}, + Number = {7}, + Pages = {3647-3659}, + Publisher = {AIP}, + Title = {Generalized M[o-slash]ller--Plesset perturbation theory: Second order results for two-configuration, open-shell excited singlet, and doublet wave functions}, + Url = {http://link.aip.org/link/?JCP/90/3647/1}, + Volume = {90}, + Year = {1989}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/90/3647/1}} + +@article{WooDun-JCP-93, + Author = {D.E. 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Phys.}, + Keywords = {density functional theory; variational techniques; electron affinity; negative ions}, + Number = {6}, + Pages = {2978-2990}, + Publisher = {AIP}, + Title = {Density-functional theory calculations with correct long-range potentials}, + Url = {http://link.aip.org/link/?JCP/119/2978/1}, + Volume = {119}, + Year = {2003}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/119/2978/1}} + +@article{WuCheVoo-JCP-07, + Author = {{Q. Wu, C.-L. Cheng, and T. Van Voorhis}}, + Journal = {J. Chem. Phys.}, + Pages = {164119}, + Title = {Configuration interaction based on constrained density functional theory: A multireference method}, + Volume = {127}, + Year = {2007}} + +@article{WuKadVoo-JCP-09, + Author = {{Q. Wu, B. Kaduk, and T. Van Voorhis}}, + Journal = {J. Chem. Phys.}, + Pages = {034109}, + Volume = {130}, + Year = {2009}} + +@incollection{Wul-INC-10, + Address = {Netherlands}, + Author = {{C. van W\"ullen}}, + Booktitle = {Relativistic Methods for Chemists, Challenges and Advances in Computational Chemistry and Physics 10}, + Editor = {M. Barysz and Y. Ishikawa}, + Pages = {191-214}, + Publisher = {Springer}, + Title = {RELATIVISTIC DENSITY FUNCTIONAL THEORY}, + Year = {2010}} + +@article{WuSha-CPL-99, + Author = {W. Wu and S. Shaik}, + Journal = {Chem. Phys. Lett.}, + Pages = {37}, + Volume = {301}, + Year = {1999}} + +@article{WuShaHib-xx, + Author = {P. Su and J. Wu. and J. Gu and W. Wu and S. Shaik and P. C. Hiberty}, + Journal = {J. Chem. Theory Comput.}, + Pages = {121}, + Volume = {7}, + Year = {2011}} + +@article{WuSonCaoZhaSha-JPCA-02, + Author = {W. Wu and L. Song and Z. Cao and Q. Zhang and S. Shaik}, + Journal = {J. Phys. Chem. A}, + Pages = {2721}, + Volume = {106}, + Year = {2002}} + +@article{WuVarNayLotSco-JCP-01, + Author = {X. Wu and M. C. Vargas and S. Nayak and V. Lotrich and G. Scoles}, + Journal = {J. Chem. Phys.}, + Pages = {8748}, + Volume = {115}, + Year = {2001}} + +@article{WuWuMo-IJQC-98, + Author = {W. Wu and A. Wu and Y. Mo and M. Lin and Q. Zhang}, + Journal = {Int. J. Quantum Chem.}, + Pages = {287}, + Volume = {67}, + Year = {1998}} + +@article{WuYan-JCP-02, + Author = {Q. Wu and W. Yang}, + Journal = {J. Chem. Phys.}, + Pages = {515}, + Volume = {116}, + Year = {2002}} + +@article{WuYan-JCP-03, + Author = {Qin Wu and Weitao Yang}, + Journal = {J. Chem. Phys.}, + Number = {6}, + Pages = {2498-2509}, + Title = {A direct optimization method for calculating density functionals and exchange--correlation potentials from electron densities}, + Volume = {118}, + Year = {2003}} + +@article{xantheas:8054, + Author = {Sotiris S. Xantheas and Gregory J. Atchity and Stephen T. Elbert and Klaus Ruedenberg}, + Journal = {The Journal of Chemical Physics}, + Keywords = {OZONE; ELECTRONIC STRUCTURE; POTENTIAL ENERGY; SELF–CONSISTENT FIELD; CONFIGURATION INTERACTION; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY}, + Number = {12}, + Pages = {8054-8069}, + Publisher = {AIP}, + Title = {Potential energy surfaces of ozone. I}, + Url = {http://link.aip.org/link/?JCP/94/8054/1}, + Volume = {94}, + Year = {1991}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/94/8054/1}} + +@article{YamKocTen-JCP-07, + Author = {D. Yamaki and H. Koch and S. Ten-no}, + Journal = {J. Chem. Phys.}, + Pages = {144104}, + Volume = {127}, + Year = {2007}} + +@article{YamNakUkaTakYam-IJQC-06, + Author = {S. Yamanaka and K. Nakata and T. Ukai and T. Takada and K. Yamaguchi}, + Journal = {Int. J. Quantum Chem.}, + Pages = {3312}, + Title = {Multireference Density Functional Theory With Orbital-Dependent Correlation Corrections}, + Volume = {106}, + Year = {2006}} + +@article{YanAyeWu-PRL-04, + Author = {Weitao Yang and Paul W. Ayers and Qin Wu}, + Journal = {Phys. Rev. Lett.}, + Pages = {146404}, + Volume = {92}, + Year = {2003}} + +@article{YanCohMor-JCP-12, + Author = {Weitao Yang and Aron J. Cohen and Paula Mori-S\'anchez}, + Journal = {J. Chem. Phys.}, + Pages = {204111}, + Volume = {136}, + Year = {2012}} + +@article{YanHarHan-MP-05, + Author = {T. Yanai and R. J. Harrison and N. C. Handy}, + Journal = {Mol. Phys.}, + Pages = {413}, + Volume = {103}, + Year = {2005}} + +@article{Yan-JCP-98, + Author = {W. Yang}, + Journal = {J. Chem. Phys.}, + Pages = {10107}, + Title = {Generalized adiabatic connection in density functional theory}, + Volume = {{109}}, + Year = {1998}} + +@article{YanMorCoh-JCP-13, + Author = {W. Yang and P. Mori-S{\'a}nchez and A. J. Cohen}, + Journal = {J. Chem. Phys.}, + Pages = {104114}, + Volume = {139}, + Year = {2013}} + +@article{YanPerKur-PRB-00, + Author = {Yan, Z. and Perdew, J. P. and Kurth, S.}, + Journal = {Phys. Rev. B.}, + Pages = {16430-16439}, + Title = {Density functional for short-range correlation: Accuracy of the random-phase approximation for isoelectronic energy changes}, + Volume = {61}, + Year = {2000}} + +@article{YanTewHan-CPL-04, + Author = {Takeshi Yanai and David P. Tew and Nicholas C. Handy}, + Journal = {Chem. Phys. Lett.}, + Pages = {51}, + Volume = {393}, + Year = {2004}} + +@article{YanWu-PRL-02, + Author = {Weitao Yang and Qin Wu}, + Journal = {Phys. Rev. Lett.}, + Pages = {143002}, + Title = {Direct Method for Optimized Effective Potentials in Density-Functional Theory}, + Volume = {89}, + Year = {2002}} + +@article{YanZhaAye-PRL-00, + Author = {Weitao Yang and Yingkai Zhang and Paul W. Ayers}, + Journal = {Phys. Rev. Lett.}, + Pages = {5172}, + Volume = {84}, + Year = {2000}} + +@article{Yar-CPL-81, + Author = {D. R. Yarkony}, + Journal = {Chem. Phys. Lett.}, + Pages = {634}, + Volume = {77}, + Year = {1981}} + +@article{Yas-PRL-02, + Author = {Koji Yasuda}, + Eid = {053001}, + Journal = {Physical Review Letters}, + Keywords = {density functional theory; electron density; electron correlations; Schrodinger equation; scaling phenomena; electron gas}, + Number = {5}, + Numpages = {4}, + Pages = {053001}, + Publisher = {APS}, + Title = {Local Approximation of the Correlation Energy Functional in the Density Matrix Functional Theory}, + Url = {http://link.aps.org/abstract/PRL/v88/e053001}, + Volume = {88}, + Year = {2002}, + Bdsk-Url-1 = {http://link.aps.org/abstract/PRL/v88/e053001}} + +@article{YeaJor-JCP-79, + Author = {D. L. Yeager and P. J{\o}rgensen}, + Journal = {J. Chem. Phys.}, + Pages = {755}, + Volume = {{71}}, + Year = {1979}} + +@article{YinSuCheShaWu-JCTC-12, + Author = {F. Ying and P. Su and Z. Chen and S. Shaik and W. Wu}, + Journal = {J. Chem. Theory Comput.}, + Pages = {1608}, + Volume = {8}, + Year = {2012}} + +@article{Yu-IJQC-13, + Author = {F. Yu}, + Journal = {Int. J. Quantum Chem.}, + Pages = {2355}, + Volume = {113}, + Year = {2013}} + +@article{ZahLeaGor-JCP-13, + Author = {F. Zahariev and S. S. Leang and M. S. Gordon}, + Journal = {J. Chem. Phys.}, + Pages = {244108}, + Volume = {138}, + Year = {2013}} + +@book{ZalPapMezLes-BOOK-11, + Address = {Netherlands}, + Editor = {R. Zalesny and M. G. Papadopoulos and P. G. Mezey and J. Leszczynski}, + Publisher = {Springer}, + Series = {Challenges and Advances in Computational Chemistry and Physics Vol. 13}, + Title = {Linear-Scaling Techniques in Computational Chemistry and Physics}, + Year = {2011}} + +@article{ZanSov-PRA-80, + Author = {A. Zangwill and P. Soven}, + Journal = {Phys. Rev. A}, + Pages = {1561}, + Volume = {21}, + Year = {1980}} + +@article{ZarKoh-PRB-76, + Author = {E. Zaremba and W. Kohn}, + Journal = {Phys. Rev. B}, + Pages = {2270}, + Volume = {13}, + Year = {1976}} + +@article{ZecGorMorBac-PRB-04, + Author = {Lorenzo Zecca and Paola Gori-Giorgi and Saverio Moroni and Giovanni B. Bachelet}, + Journal = {Phys. Rev. B}, + Keywords = {density functional theory; Monte Carlo methods; ground states; electron gas; electron density; electron correlations}, + Number = {20}, + Pages = {205127}, + Publisher = {APS}, + Title = {Local density functional for the short-range part of the electron-electron interaction}, + Volume = {70}, + Year = {2004}} + +@article{ZeiMea-MP-77, + Author = {G. D. Zeiss and W. J. Meath}, + Journal = {Mol. Phys.}, + Pages = {1155}, + Volume = {33}, + Year = {1977}} + +@article{ZhaBur-PRA-04, + Author = {F. Zhang and K. Burke}, + Journal = {Phys. Rev. A}, + Pages = {052510}, + Volume = {69}, + Year = {2004}} + +@article{ZhaLuoXu-JCP-10b, + Author = {I. Y. Zhang and Y. Luo and X. Xu}, + Journal = {J. Chem. Phys.}, + Pages = {104105}, + Volume = {133}, + Year = {2010}} + +@article{ZhaLuoXu-JCP-10, + Author = {I. Y. Zhang and Y. Luo and X. Xu}, + Journal = {J. Chem. Phys.}, + Pages = {194105}, + Volume = {132}, + Year = {2010}} + +@article{ZhaLynTru-JPCA-04, + Author = {Y. Zhao and B. J. Lynch and D. G. Truhlar}, + Journal = {J. Phys. Chem. A}, + Pages = {4786}, + Volume = {108}, + Year = {2004}} + +@article{ZhaLynTru-PCCP-05, + Author = {Y. Zhao and B. J. Lynch and D. G. Truhlar}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {43}, + Volume = {7}, + Year = {2005}} + +@article{ZhaPar-PRA-92, + Author = {Q. Zhao and R. G. Parr}, + Journal = {Phys. Rev. A.}, + Pages = {2337}, + Volume = {{46}}, + Year = {1992}} + +@article{ZhaSchTru-JCTC-06, + Author = {Y. Zhao and N. E. Schultz and D. G. Truhlar}, + Journal = {J. Chem. Theory Comput.}, + Pages = {364}, + Volume = {2}, + Year = {2006}} + +@article{ZhaSteYan-JCP-13, + Abstract = {We present a dynamical second-order kernel for the Bethe-Salpeter equation to calculate electronic excitation energies. The derivation takes explicitly the functional derivative of the exact second-order self energy with respect to the one-particle Green's function. It includes naturally a frequency dependence, going beyond the adiabatic approximation. Perturbative calculations under the Tamm-Dancoff approximation, using the configuration interaction singles (CIS) eigenvectors, reveal an appreciable improvement over CIS, time-dependent Hartree-Fock, and adiabatic time-dependent density functional theory results. The perturbative results also compare well with equation-of-motion coupled-cluster and experimental results.}, + Author = {Zhang, Du and Steinmann, Stephan N and Yang, Weitao}, + Journal = {J. Chem. Phys.}, + Month = oct, + Number = {15}, + Pages = {154109}, + Pmid = {24160502}, + Publisher = {American Institute of Physics}, + Title = {{Dynamical second-order Bethe-Salpeter equation kernel: A method for electronic excitation beyond the adiabatic approximation.}}, + Volume = {139}, + Year = {2013}} + +@article{ZhaSuBreAdaXu-JCP-12, + Author = {I. Y. Zhang and N. Q. Su and E. A. G. Br\'emond and C. Adamo}, + Journal = {J. Chem. Phys.}, + Pages = {174103}, + Volume = {136}, + Year = {2012}} + +@article{ZhaTru-JCTC-07, + Author = {Y. Zhao and D. G. Truhlar}, + Journal = {J. Chem. Theory Comput.}, + Pages = {289}, + Title = {Density Functionals for Noncovalent Interaction Energies of Biological Importance}, + Volume = {3}, + Year = {2007}} + +@article{ZhaTru-TCA-08, + Author = {Y. Zhao and D. G. Truhlar}, + Journal = {Theor. Chem. Acc.}, + Pages = {215}, + Volume = {120}, + Year = {2008}} + +@article{ZhaWuXu-CC-10, + Author = {I. Y. Zhang and J. Wu and X. Xu}, + Journal = {Chem. Commun.}, + Pages = {3057}, + Volume = {46}, + Year = {2010}} + +@article{ZhaXuGod-PNAS-09, + Author = {{Y. Zhang, X. Xu and W. A. Goddard III}}, + Journal = {Proc. Natl. Acad. Sci. U.S.A.}, + Pages = {4963}, + Volume = {106}, + Year = {2009}} + +@article{ZhaXuGod-PNAS-09_fr, + Author = {{Y. Zhang, X. Xu et W. A. Goddard III}}, + Journal = {Proc. Natl. Acad. Sci. U.S.A.}, + Pages = {4963}, + Volume = {106}, + Year = {2009}} + +@article{ZhaXu-IRPC-11, + Author = {I. Y. Zhang and X. Xu}, + Journal = {Int. Rev. Phys. Chem.}, + Pages = {115}, + Volume = {30}, + Year = {2011}} + +@article{ZhaXu-JPCL-13, + Author = {I. Y. Zhang and X. Xu}, + Journal = {J. Phys. Chem. Lett.}, + Pages = {1669}, + Volume = {4}, + Year = {2013}} + +@article{ZhaXuJunGod-PNAS-11, + Author = {{I. Y. Zhang, X. Xu, Y. Jung, and W. A. Goddard III}}, + Journal = {Proc. Natl. Acad. Sci. U.S.A.}, + Pages = {19896}, + Volume = {108}, + Year = {2011}} + +@article{ZhaYan-JCP-98, + Author = {Y. Zhang and W. Yang}, + Journal = {J. Chem. Phys.}, + Pages = {2604}, + Volume = {109}, + Year = {1998}} + +@article{ZheZhaTru-JCTC-07, + Author = {J. Zheng and Y. Zhao and D. G. Truhlar}, + Journal = {J. Chem. Theory Comput.}, + Pages = {569}, + Volume = {3}, + Year = {2007}} + +@article{ZheZhaTru-JCTC-09, + Author = {J. Zheng and Y. Zhao and D. G. Truhlar}, + Journal = {J. Chem. Theory Comput.}, + Pages = {808}, + Volume = {5}, + Year = {2009}} + +@article{ZhoChu-PRA-09, + Author = {Z. Zhou and S.-I. Chu}, + Journal = {Phys. Rev. A}, + Pages = {053412}, + Volume = {79}, + Year = {2009}} + +@article{ZhuTouSavAng-JCP-10, + Author = {Wuming Zhu and Julien Toulouse and Andreas Savin and J\'anos G. \'Angy\'an}, + Journal = {J. Chem. Phys.}, + Pages = {244108}, + Title = {Range-separated density-functional theory with random phase approximation applied to noncovalent intermolecular interactions}, + Volume = {132}, + Year = {2010}} + +@misc{ZhuTouSavAng-JJJ-XX, + Author = {W. Zhu and J. Toulouse and A. Savin and J. G. \'Angy\'an}, + Note = {unpublished}} + +@article{ZieCio-PA-05, + Author = {P. Ziesche and J. Cioslowski}, + Journal = {Physica A}, + Year = {to appear}} + +@article{Zie-JPC-80, + Author = {P. Ziesche}, + Journal = {J. Phys. C}, + Pages = {3625}, + Volume = {13}, + Year = {1980}} + +@article{ZieSetKryAutWan-JCP-09, + Author = {T. Ziegler and M. Seth and M. Krykunov and J. Autschbach and F. Wang}, + Journal = {J. Chem. Phys.}, + Pages = {154102}, + Volume = {130}, + Year = {2009}} + +@article{ZimParKou-JCP-04, + Author = {U. Zimmerli and M. Parrinello and P. Koumoutsakos}, + Journal = {J. Chem. Phys.}, + Pages = {2693}, + Volume = {120}, + Year = {2004}} + +@article{ZimTouZhaMusUmr-JCP-09, + Author = {P. M. Zimmerman and J. Toulouse and Z. Zhang and C. B. Musgrave and C. J. Umrigar}, + Date-Modified = {2019-08-01 12:18:05 +0200}, + Doi = {10.1063/1.3220671}, + Journal = {J. Chem. Phys.}, + Pages = {124103}, + Title = {Excited states of methylene from quantum Monte Carlo}, + Volume = {131}, + Year = {2009}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3220671}} + +@article{ZucPodMosJezSza-JCP-08, + Author = {P. S. Zuchowski and R. Podeszwa and R. Moszynski and B. Jeziorski and K. Szalewicz}, + Journal = {J. Chem. Phys.}, + Pages = {084101}, + Title = {{Symmetry-adapted perturbation theory utilizing density functional description of monomers for high-spin open-shell complexes}}, + Volume = {129}, + Year = {2008}} + +@article{FerGinTou-JCP-19, + Author = {Fert{\'e},Anthony and Giner,Emmanuel and Toulouse,Julien}, + Date-Modified = {2019-05-13 20:52:59 +0200}, + Doi = {10.1063/1.5082638}, + Journal = {J. Chem. Phys.}, + Number = {8}, + Pages = {084103}, + Title = {Range-Separated Multideterminant Density-Functional Theory With A Short-Range Correlation Functional Of The On-Top Pair Density}, + Volume = {150}, + Year = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.5082638}} + +@article{PazMorGorBac-PRB-06, + Author = {Paziani, Simone and Moroni, Saverio and Gori-Giorgi, Paola and Bachelet, Giovanni B.}, + Date-Modified = {2019-05-13 20:56:02 +0200}, + Doi = {10.1103/PhysRevB.73.155111}, + Issue = {15}, + Journal = {Phys. Rev. B}, + Month = {Apr}, + Numpages = {9}, + Pages = {155111}, + Publisher = {American Physical Society}, + Title = {Local-Spin-Density Functional For Multideterminant Density Functional Theory}, + Url = {https://link.aps.org/doi/10.1103/PhysRevB.73.155111}, + Volume = {73}, + Year = {2006}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.73.155111}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.73.155111}} + +@article{GinTewGarAla-JCTC-18, + Author = {Giner, Emmanuel and Tew, David P. and Garniron, Yann and Alavi, Ali}, + Doi = {10.1021/acs.jctc.8b00591}, + Eprint = {https://doi.org/10.1021/acs.jctc.8b00591}, + Journal = {Journal of Chemical Theory and Computation}, + Note = {PMID: 30347156}, + Number = {12}, + Pages = {6240-6252}, + Title = {Interplay between Electronic Correlation and Metal--Ligand Delocalization in the Spectroscopy of Transition Metal Compounds: Case Study on a Series of Planar Cu2+ Complexes}, + Url = {https://doi.org/10.1021/acs.jctc.8b00591}, + Volume = {14}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00591}} + +@article{LooBogSceCafJac-JCTC-19, + Author = {Loos, Pierre-Fran{\c c}ois and Boggio-Pasqua, Martial and Scemama, Anthony and Caffarel, Michel and Jacquemin, Denis}, + Date-Modified = {2019-05-30 11:26:43 +0200}, + Doi = {10.1021/acs.jctc.8b01205}, + Journal = {J. Chem. Theory Comput.}, + Number = {3}, + Pages = {1939-1956}, + Title = {Reference Energies for Double Excitations}, + Volume = {15}, + Year = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b01205}} + +@article{LooSceBloGarCafJac-JCTC-18, + Author = {Loos, Pierre-Fran{\c c}ois and Scemama, Anthony and Blondel, Aymeric and Garniron, Yann and Caffarel, Michel and Jacquemin, Denis}, + Date-Modified = {2019-04-07 14:03:07 +0200}, + Doi = {10.1021/acs.jctc.8b00406}, + Journal = {J. Chem. Theory Comput.}, + Number = {8}, + Pages = {4360-4379}, + Title = {A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks}, + Volume = {14}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00406}} + +@article{HolUmrSha-JCP-17, + Author = {Holmes,Adam A. and Umrigar,C. J. and Sharma,Sandeep}, + Date-Modified = {2019-08-01 12:07:52 +0200}, + Doi = {10.1063/1.4998614}, + Journal = {J. Chem. Phys.}, + Number = {16}, + Pages = {164111}, + Title = {Excited States Using Semistochastic Heat-Bath Configuration Interaction}, + Volume = {147}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4998614}} + +@article{stochastic_pt_yan, + Author = {Yann Garniron and Anthony Scemama and Pierre-Fran{\c c}ois Loos and Michel Caffarel}, + Doi = {10.1063/1.4992127}, + Journal = {J. Chem. Phys.}, + Number = {3}, + Pages = {034101}, + Title = {Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory}, + Url = {https://doi.org/10.1063/1.4992127}, + Volume = {147}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4992127}} + +@article{GorSav-PRA-06, + Author = {Gori-Giorgi, Paola and Savin, Andreas}, + Date-Modified = {2019-05-13 20:55:31 +0200}, + Doi = {10.1103/PhysRevA.73.032506}, + Issue = {3}, + Journal = {Phys. Rev. A}, + Month = {Mar}, + Numpages = {9}, + Pages = {032506}, + Publisher = {American Physical Society}, + Title = {Properties Of Short-Range And Long-Range Correlation Energy Density Functionals From Electron-Electron Coalescence}, + Url = {https://link.aps.org/doi/10.1103/PhysRevA.73.032506}, + Volume = {73}, + Year = {2006}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevA.73.032506}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevA.73.032506}} + +@article{HalHelJorKloKocOlsWil-CPL-98, + Abstract = {Valence and all-electron correlation energies of Ne, N2, and H2O at fixed experimental geometries are computed at the levels of second-order perturbation theory (MP2) and coupled cluster theory with singles and doubles excitations (CCSD), and singles and doubles excitations with a perturbative triples correction (CCSD(T)). Correlation-consistent polarized valence and core-valence basis sets up to sextuple zeta quality are employed. Guided by basis-set limits established by rij-dependent methods, a number of extrapolation schemes for use with the correlation-consistent basis sets are investigated. Among the schemes considered here, a linear least-squares procedure applied to the quintuple and sextuple zeta results yields the most accurate extrapolations.}, + Author = {Asger Halkier and Trygve Helgaker and Poul J{\o}rgensen and Wim Klopper and Henrik Koch and Jeppe Olsen and Angela K. Wilson}, + Date-Modified = {2019-05-13 21:01:16 +0200}, + Doi = {https://doi.org/10.1016/S0009-2614(98)00111-0}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {3}, + Pages = {243 - 252}, + Title = {Basis-Set Convergence In Correlated Calculations On Ne, N2, And H2O}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261498001110}, + Volume = {286}, + Year = {1998}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261498001110}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0009-2614(98)00111-0}} + +@article{DasHer-JCC-17, + Author = {Dasgupta, Saswata and Herbert, John M.}, + Date-Modified = {2019-08-01 12:08:12 +0200}, + Doi = {10.1002/jcc.24761}, + 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}, + Volume = {38}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1002/jcc.24761}} + +@article{Tenno-CPL-04, + Abstract = {We employ the Slater-type function as a geminal basis function to incorporate the inter-electron distance in explicitly correlated theory. It is shown that the use of the Slater-type geminals confers numerical and computational advantages over the previous explicitly correlated methods. The performance of the resulting method is examined in some benchmark calculations at the second order M{\o}ller--Plesset perturbation theory. The results reveal that the Slater-type function is promising compared to the ordinary Gaussian-type geminals and linear r12 function.}, + Author = {Seiichiro Ten-no}, + Date-Modified = {2019-05-13 20:12:36 +0200}, + Doi = {https://doi.org/10.1016/j.cplett.2004.09.041}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {56 - 61}, + Title = {Initiation Of Explicitly Correlated Slater-Type Geminal Theory}, + Url = {http://www.sciencedirect.com/science/article/pii/S000926140401379X}, + Volume = {398}, + Year = {2004}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S000926140401379X}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.cplett.2004.09.041}} diff --git a/JCP_revision/Ex-srDFT.tex b/JCP_revision/Ex-srDFT.tex new file mode 100644 index 0000000..f3a768a --- /dev/null +++ b/JCP_revision/Ex-srDFT.tex @@ -0,0 +1,840 @@ +\documentclass[aip,jcp,reprint,noshowkeys]{revtex4-1} +\usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,mhchem,longtable,wrapfig} +\usepackage{mathpazo,libertine} + +\bibliographystyle{apsrev4-1} + +\usepackage{hyperref} +\hypersetup{ + colorlinks=true, + linkcolor=blue, + filecolor=blue, + urlcolor=blue, + citecolor=blue +} +\newcommand{\alert}[1]{\textcolor{red}{#1}} +\definecolor{darkgreen}{HTML}{009900} +\usepackage[normalem]{ulem} +\newcommand{\titou}[1]{\textcolor{red}{#1}} +\newcommand{\jt}[1]{\textcolor{purple}{#1}} +\newcommand{\manu}[1]{\textcolor{darkgreen}{#1}} +\newcommand{\toto}[1]{\textcolor{brown}{#1}} +\newcommand{\trashPFL}[1]{\textcolor{red}{\sout{#1}}} +\newcommand{\trashJT}[1]{\textcolor{purple}{\sout{#1}}} +\newcommand{\trashMG}[1]{\textcolor{darkgreen}{\sout{#1}}} +\newcommand{\trashAS}[1]{\textcolor{brown}{\sout{#1}}} +\newcommand{\MG}[1]{\manu{(\underline{\bf MG}: #1)}} +\newcommand{\JT}[1]{\juju{(\underline{\bf JT}: #1)}} +\newcommand{\PFL}[1]{\titou{(\underline{\bf PFL}: #1)}} +\newcommand{\AS}[1]{\toto{(\underline{\bf TOTO}: #1)}} + + +\newcommand{\mc}{\multicolumn} +\newcommand{\fnm}{\footnotemark} +\newcommand{\fnt}{\footnotetext} +\newcommand{\tabc}[1]{\multicolumn{1}{c}{#1}} +\newcommand{\SI}{\textcolor{blue}{supplementary material}} +\newcommand{\QP}{\textsc{quantum package}} + +% second quantized operators +\newcommand{\ai}[1]{\hat{a}_{#1}} +\newcommand{\aic}[1]{\hat{a}^{\dagger}_{#1}} + +% units +\newcommand{\IneV}[1]{#1 eV} +\newcommand{\InAU}[1]{#1 a.u.} +\newcommand{\InAA}[1]{#1 \AA} +\newcommand{\kcal}{kcal/mol} + +% methods +\newcommand{\D}{\text{D}} +\newcommand{\T}{\text{T}} +\newcommand{\Q}{\text{Q}} +\newcommand{\X}{\text{X}} +\newcommand{\UEG}{\text{UEG}} +\newcommand{\HF}{\text{HF}} +\newcommand{\ROHF}{\text{ROHF}} +\newcommand{\LDA}{\text{LDA}} +\newcommand{\PBE}{\text{PBE}} +\newcommand{\PBEUEG}{\text{PBE-UEG}} +\newcommand{\PBEot}{\text{PBEot}} +\newcommand{\FCI}{\text{FCI}} +\newcommand{\CBS}{\text{CBS}} +\newcommand{\exFCI}{\text{exFCI}} +\newcommand{\CCSDT}{\text{CCSD(T)}} +\newcommand{\lr}{\text{lr}} +\newcommand{\sr}{\text{sr}} + +\newcommand{\Ne}{N} +\newcommand{\NeUp}{\Ne^{\uparrow}} +\newcommand{\NeDw}{\Ne^{\downarrow}} +\newcommand{\Nb}{N_{\Bas}} +\newcommand{\Ng}{N_\text{grid}} +\newcommand{\nocca}{n_{\text{occ}^{\alpha}}} +\newcommand{\noccb}{n_{\text{occ}^{\beta}}} + +\newcommand{\n}[2]{n_{#1}^{#2}} +\newcommand{\Ec}{E_\text{c}} +\newcommand{\E}[2]{E_{#1}^{#2}} +\newcommand{\DE}[2]{\Delta E_{#1}^{#2}} +\newcommand{\bE}[2]{\Bar{E}_{#1}^{#2}} +\newcommand{\DbE}[2]{\Delta \Bar{E}_{#1}^{#2}} +\newcommand{\bEc}[1]{\Bar{E}_\text{c,md}^{#1}} +\newcommand{\e}[2]{\varepsilon_{#1}^{#2}} +\newcommand{\be}[2]{\Bar{\varepsilon}_{#1}^{#2}} +\newcommand{\bec}[1]{\Bar{e}^{#1}} +\newcommand{\wf}[2]{\Psi_{#1}^{#2}} +\newcommand{\W}[2]{W_{#1}^{#2}} +\newcommand{\w}[2]{w_{#1}^{#2}} +\newcommand{\hn}[2]{\Hat{n}_{#1}^{#2}} +\newcommand{\rsmu}[2]{\mu_{#1}^{#2}} +\newcommand{\V}[2]{V_{#1}^{#2}} +\newcommand{\SO}[2]{\phi_{#1}(\br{#2})} + +\newcommand{\tX}{\text{X}} + +\newcommand{\pbeotint}[0]{\be{\text{c,md}}{\sr,\PBEot}(\br{})\,\n{}{}(\br{})} +\newcommand{\pbeint}[0]{\be{\text{c,md}}{\sr,\PBE}(\br{})\,\n{}{}(\br{})} + +% basis sets +\newcommand{\Bas}{\mathcal{B}} +\newcommand{\BasFC}{\mathcal{A}} +\newcommand{\FC}{\text{FC}} +\newcommand{\occ}{\text{occ}} +\newcommand{\virt}{\text{virt}} +\newcommand{\val}{\text{val}} +\newcommand{\Cor}{\mathcal{C}} + +% operators +\newcommand{\hT}{\Hat{T}} +\newcommand{\hWee}[1]{\Hat{W}_\text{ee}^{#1}} +\newcommand{\updw}{\uparrow\downarrow} +\newcommand{\f}[2]{f_{#1}^{#2}} +\newcommand{\Gam}[2]{\Gamma_{#1}^{#2}} + +% coordinates +\newcommand{\br}[1]{\mathbf{r}_{#1}} +\newcommand{\dbr}[1]{d\br{#1}} + +\newcommand{\ra}{\rightarrow} + +% frozen core +\newcommand{\WFC}[2]{\widetilde{W}_{#1}^{#2}} +\newcommand{\fFC}[2]{\widetilde{f}_{#1}^{#2}} +\newcommand{\rsmuFC}[2]{\widetilde{\mu}_{#1}^{#2}} +\newcommand{\tn}[2]{\tilde{n}_{#1}^{#2}} +\newcommand{\ttn}[2]{\mathring{n}_{#1}^{#2}} + + +% energies +\newcommand{\EHF}{E_\text{HF}} +\newcommand{\EPT}{E_\text{PT2}} +\newcommand{\EFCI}{E_\text{FCI}} +\newcommand{\EsCI}{E_\text{sCI}} +\newcommand{\EDMC}{E_\text{DMC}} +\newcommand{\EexFCI}{E_\text{exFCI}} +\newcommand{\EexDMC}{E_\text{exDMC}} +\newcommand{\Ead}{\Delta E_\text{ad}} +\newcommand{\Eabs}{\Delta E_\text{abs}} +\newcommand{\Evert}{\Delta E_\text{vert}} + +\newcommand{\ex}[4]{$^{#1}#2_{#3}^{#4}$} + +\newcommand{\pis}{\pi^\star} +\newcommand{\si}{\sigma} +\newcommand{\sis}{\sigma^\star} + +\newcommand{\extrfunc}[0]{\epsilon} + + +\newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France} +\newcommand{\LCT}{Laboratoire de Chimie Th\'eorique (UMR 7616), Sorbonne Universit\'e, CNRS, Paris, France} + +\begin{document} + +\title{\textcolor{blue}{Chemically accurate excitation energies with small basis sets}} + +\author{Emmanuel Giner} +\email[Corresponding author: ]{emmanuel.giner@lct.jussieu.fr} +\affiliation{\LCT} +\author{Anthony Scemama} +\affiliation{\LCPQ} +\author{Julien Toulouse} +\affiliation{\LCT} +\author{Pierre-Fran\c{c}ois Loos} +\email[Corresponding author: ]{loos@irsamc.ups-tlse.fr} +\affiliation{\LCPQ} + +\begin{abstract} +%\begin{wrapfigure}[13]{o}[-1.25cm]{0.5\linewidth} +% \centering +% \includegraphics[width=\linewidth]{TOC} +%\end{wrapfigure} +By combining extrapolated selected configuration interaction (sCI) energies obtained with the CIPSI (Configuration Interaction using a Perturbative Selection made Iteratively) algorithm with the recently proposed short-range density-functional correction for basis-set incompleteness [\href{https://doi.org/10.1063/1.5052714}{Giner \textit{et al.}, \textit{J.~Chem.~Phys.}~ \textbf{2018}, \textit{149}, 194301}], we show that one can get chemically accurate vertical and adiabatic excitation energies with, typically, augmented double-$\zeta$ basis sets. +We illustrate the present approach on various types of excited states (valence, Rydberg, and double excitations) in several small organic molecules (methylene, water, ammonia, carbon dimer and ethylene). +The present study clearly evidences that special care has to be taken with very diffuse excited states where the present correction does not catch the radial incompleteness of the one-electron basis set. +\end{abstract} + +\maketitle + +%%%%%%%%%%%%%%%%%%%%%%%% +\section{Introduction} +\label{sec:intro} +%%%%%%%%%%%%%%%%%%%%%%%% +One of the most fundamental problems of conventional wave function electronic structure methods is their slow energy convergence with respect to the size of the one-electron basis set. +The overall basis-set incompleteness error can be, qualitatively at least, split in two contributions stemming from the radial and angular incompleteness. +Although for ground-state properties angular incompleteness is by far the main source of error, it is definitely not unusual to have a significant radial incompleteness in the case of excited states (especially for Rydberg states), which can be alleviated by using additional sets of diffuse basis functions (i.e.~augmented basis sets). + +Explicitly-correlated F12 methods \cite{Kut-TCA-85, KutKlo-JCP-91, NogKut-JCP-94} have been specifically designed to efficiently catch angular incompleteness. \cite{Ten-TCA-12, TenNog-WIREs-12, HatKloKohTew-CR-12, KonBisVal-CR-12, GruHirOhnTen-JCP-17, MaWer-WIREs-18} +Although they have been extremely successful to speed up convergence of ground-state energies and properties, such as correlation and atomization energies, \cite{TewKloNeiHat-PCCP-07} their performance for excited states \cite{FliHatKlo-JCP-06, NeiHatKlo-JCP-06, HanKoh-JCP-09, Koh-JCP-09, ShiWer-JCP-10, ShiKniWer-JCP-11, ShiWer-JCP-11, ShiWer-MP-13} has been much more conflicting. \cite{FliHatKlo-JCP-06, NeiHatKlo-JCP-06} +\alert{However, very encouraging results have been reported recently using the extended explicitly-correlated second-order approximate coupled-cluster singles and doubles ansatz suitable for response theory on systems such as methylene, formaldehyde and imidazole. \cite{HofSchKloKoh-JCP-19}} + +Instead of F12 methods, here we propose to follow a different route and investigate the performance of the recently proposed density-based basis set +incompleteness correction. \cite{GinPraFerAssSavTou-JCP-18} +Contrary to our recent study on atomization and correlation energies, \cite{LooPraSceTouGin-JPCL-19} the present contribution focuses on vertical and adiabatic excitation energies in molecular systems which is a much tougher test for the reasons mentioned above. +This density-based correction relies on short-range correlation density functionals (with multideterminant reference) from range-separated density-functional theory \cite{Sav-INC-96, LeiStoWerSav-CPL-97, TouColSav-PRA-04, TouSavFla-IJQC-04, AngGerSavTou-PRA-05, GolWerSto-PCCP-05, PazMorGorBac-PRB-06, FroTouJen-JCP-07, TouGerJanSavAng-PRL-09, JanHenScu-JCP-09, FroCimJen-PRA-10, TouZhuSavJanAng-JCP-11, MusReiAngTou-JCP-15, HedKneKieJenRei-JCP-15, HedTouJen-JCP-18, FerGinTou-JCP-19} (RS-DFT) to capture the missing part of the short-range correlation effects, a consequence of the incompleteness of the one-electron basis set. +Because RS-DFT combines rigorously density-functional theory (DFT) \cite{ParYan-BOOK-89} and wave function theory (WFT) \cite{SzaOst-BOOK-96} via a decomposition of the electron-electron interaction into a non-divergent long-range part and a (complementary) short-range part (treated with WFT and DFT, respectively), the WFT method is relieved from describing the short-range part of the correlation hole around the electron-electron coalescence points (the so-called electron-electron cusp). \cite{Kat-CPAM-57} +Consequently, the energy convergence with respect to the size of the basis set is significantly improved, \cite{FraMusLupTou-JCP-15} and chemical accuracy can be obtained even with small basis sets. +For example, in Ref.~\onlinecite{LooPraSceTouGin-JPCL-19}, we have shown that one can recover quintuple-$\zeta$ quality atomization and correlation energies with triple-$\zeta$ basis sets for a much lower computational cost than F12 methods. + +This work is organized as follows. +In Sec.~\ref{sec:theory}, the main working equations of the density-based correction are reported and discussed. +Computational details are given in Sec.~\ref{sec:compdetails}. +In Sec.~\ref{sec:res}, we discuss our results for each system and draw our conclusions in Sec.~\ref{sec:ccl}. +Unless otherwise stated, atomic units are used. + +%%%%%%%%%%%%%%%%%%%%%%%% +\section{Theory} +\label{sec:theory} +%%%%%%%%%%%%%%%%%%%%%%%% + +The present basis-set correction assumes that we have, in a given (finite) basis set $\Bas$, the ground-state and the $k$th excited-state energies, $\E{0}{\Bas}$ and $\E{k}{\Bas}$, their one-electron densities, $\n{k}{\Bas}(\br{})$ and $\n{0}{\Bas}(\br{})$, as well as their opposite-spin on-top pair densities, $\n{2,0}{\Bas}(\br{})$ and $\n{2,k}{\Bas}(\br{})$, +Therefore, the complete-basis-set (CBS) energy of the ground and excited states may be approximated as \cite{GinPraFerAssSavTou-JCP-18} +\begin{subequations} +\begin{align} + \label{eq:E0CBS} + \E{0}{\CBS} & \approx \E{0}{\Bas} + \bE{}{\Bas}[\n{0}{\Bas}], + \\ + \label{eq:EkCBS} + \E{k}{\CBS} & \approx \E{k}{\Bas} + \bE{}{\Bas}[\n{k}{\Bas}], +\end{align} +\end{subequations} +where +\begin{equation} + \label{eq:E_funcbasis} + \bE{}{\Bas}[\n{}{}] + = \min_{\wf{}{} \rightsquigarrow \n{}{}} \mel*{\wf{}{}}{\hT + \hWee{}}{\wf{}{}} + - \min_{\wf{}{\Bas} \rightsquigarrow \n{}{}} \mel*{\wf{}{\Bas}}{\hT + \hWee{}}{\wf{}{\Bas}} +\end{equation} +is the basis-dependent complementary density functional, +\begin{align} + \hT & = - \frac{1}{2} \sum_{i}^{\Ne} \nabla_i^2, + & + \hWee{} & = \sum_{i_kfdhiB3BZV zpl4=ahaqpiuK9#vBVr=5Gqi-^<0E2}GqE*uHYZ~LPx=c(L`1|WVPWlT;`m={4RAIQ zGcmF=Hh~ckfN^qmGy&MaxMvM_%g32=JK}fs_L8Kw1SshGCi*kM0*3|wch!};1!6p~ zTCxXM4bw7yz3S&Ukw^(>YN}>e0F&jHupaDpr@}!TM)e!Gx1aw0qMZB=?dTEc*Zkgg z=ubxde(wGr9^d}F`@XOK^41fdrvAEZGy3KH{#<{I`enf1r1t8av!|r~zW*JxnmH!l zdT(y}dN?j_de}G=>FWMEZs6eW9YJzM4T{5H?|wmXgAJNL@UbYVXoWa0$X32+`DF{~_e9ju)~j`k zBUGtnl>Ws3`8F*fNvZ8c-`-vHqqX^?=7Il;$nzcq>Blyi8SiJ%FzIbm#YkG1;Ahp< 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