255 lines
22 KiB
TeX
255 lines
22 KiB
TeX
\relax
|
|
\providecommand\hyper@newdestlabel[2]{}
|
|
\providecommand\HyperFirstAtBeginDocument{\AtBeginDocument}
|
|
\HyperFirstAtBeginDocument{\ifx\hyper@anchor\@undefined
|
|
\global\let\oldcontentsline\contentsline
|
|
\gdef\contentsline#1#2#3#4{\oldcontentsline{#1}{#2}{#3}}
|
|
\global\let\oldnewlabel\newlabel
|
|
\gdef\newlabel#1#2{\newlabelxx{#1}#2}
|
|
\gdef\newlabelxx#1#2#3#4#5#6{\oldnewlabel{#1}{{#2}{#3}}}
|
|
\AtEndDocument{\ifx\hyper@anchor\@undefined
|
|
\let\contentsline\oldcontentsline
|
|
\let\newlabel\oldnewlabel
|
|
\fi}
|
|
\fi}
|
|
\global\let\hyper@last\relax
|
|
\gdef\HyperFirstAtBeginDocument#1{#1}
|
|
\providecommand\HyField@AuxAddToFields[1]{}
|
|
\providecommand\HyField@AuxAddToCoFields[2]{}
|
|
\citation{Kut-TCA-85,KutKlo-JCP-91,NogKut-JCP-94}
|
|
\citation{Ten-TCA-12,TenNog-WIREs-12,HatKloKohTew-CR-12,KonBisVal-CR-12,GruHirOhnTen-JCP-17,MaWer-WIREs-18}
|
|
\citation{TewKloNeiHat-PCCP-07}
|
|
\citation{FliHatKlo-JCP-06,NeiHatKlo-JCP-06,HanKoh-JCP-09,Koh-JCP-09,ShiWer-JCP-10,ShiKniWer-JCP-11,ShiWer-JCP-11,ShiWer-MP-13}
|
|
\citation{FliHatKlo-JCP-06,NeiHatKlo-JCP-06}
|
|
\citation{HofSchKloKoh-JCP-19}
|
|
\citation{GinPraFerAssSavTou-JCP-18}
|
|
\citation{LooPraSceTouGin-JPCL-19}
|
|
\citation{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}
|
|
\citation{ParYan-BOOK-89}
|
|
\citation{SzaOst-BOOK-96}
|
|
\citation{Kat-CPAM-57}
|
|
\citation{FraMusLupTou-JCP-15}
|
|
\citation{LooPraSceTouGin-JPCL-19}
|
|
\citation{GinPraFerAssSavTou-JCP-18}
|
|
\newlabel{FirstPage}{{}{1}{}{section*.1}{}}
|
|
\@writefile{toc}{\contentsline {title}{\leavevmode {\color {blue}Chemically accurate excitation energies with small basis sets}}{1}{section*.2}}
|
|
\@writefile{toc}{\contentsline {abstract}{Abstract}{1}{section*.1}}
|
|
\@writefile{toc}{\contentsline {section}{\numberline {I}Introduction}{1}{section*.3}}
|
|
\newlabel{sec:intro}{{I}{1}{}{section*.3}{}}
|
|
\@writefile{toc}{\contentsline {section}{\numberline {II}Theory}{1}{section*.4}}
|
|
\newlabel{sec:theory}{{II}{1}{}{section*.4}{}}
|
|
\newlabel{eq:E0CBS}{{1a}{1}{}{equation.2.1alph1}{}}
|
|
\newlabel{eq:EkCBS}{{1b}{1}{}{equation.2.1alph2}{}}
|
|
\newlabel{eq:E_funcbasis}{{2}{1}{}{equation.2.2}{}}
|
|
\citation{LooPraSceTouGin-JPCL-19}
|
|
\citation{Kut-TCA-85,MorKut-JPC-93,KutMor-ZPD-96,Tew-JCP-08,LooGil-MP-10,LooBloGil-JCP-2015}
|
|
\citation{GinPraFerAssSavTou-JCP-18}
|
|
\citation{LooPraSceTouGin-JPCL-19}
|
|
\citation{TouGorSav-TCA-05}
|
|
\citation{HohKoh-PR-64,KohSha-PR-65}
|
|
\citation{GinPraFerAssSavTou-JCP-18}
|
|
\citation{GinPraFerAssSavTou-JCP-18,LooPraSceTouGin-JPCL-19}
|
|
\citation{LooGil-WIRES-16}
|
|
\citation{PazMorGorBac-PRB-06}
|
|
\citation{FerGinTou-JCP-19}
|
|
\citation{PerBurErn-PRL-96}
|
|
\citation{TouColSav-PRA-04,GorSav-PRA-06,PazMorGorBac-PRB-06}
|
|
\newlabel{eq:DEB}{{5}{2}{}{equation.2.5}{}}
|
|
\newlabel{eq:DbE}{{6}{2}{}{equation.2.6}{}}
|
|
\newlabel{eq:limitfunc}{{7}{2}{}{equation.2.7}{}}
|
|
\@writefile{toc}{\contentsline {subsection}{\numberline {A}Range-separation function}{2}{section*.5}}
|
|
\newlabel{sec:rs}{{II\tmspace +\thinmuskip {.1667em}A}{2}{}{section*.5}{}}
|
|
\newlabel{eq:large_mu_ecmd}{{8a}{2}{}{equation.2.8alph1}{}}
|
|
\newlabel{eq:small_mu_ecmd}{{8b}{2}{}{equation.2.8alph2}{}}
|
|
\newlabel{eq:def_mu}{{9}{2}{}{equation.2.9}{}}
|
|
\newlabel{eq:def_weebasis}{{10}{2}{}{equation.2.10}{}}
|
|
\newlabel{eq:n2basis}{{11}{2}{}{equation.2.11}{}}
|
|
\newlabel{eq:fbasis}{{12}{2}{}{equation.2.12}{}}
|
|
\@writefile{toc}{\contentsline {subsection}{\numberline {B}Short-range correlation functionals}{2}{section*.6}}
|
|
\newlabel{sec:func}{{II\tmspace +\thinmuskip {.1667em}B}{2}{}{section*.6}{}}
|
|
\newlabel{eq:def_lda_tot}{{14}{2}{}{equation.2.14}{}}
|
|
\newlabel{eq:exact_large_mu}{{15}{2}{}{equation.2.15}{}}
|
|
\citation{FerGinTou-JCP-19}
|
|
\citation{FerGinTou-JCP-19}
|
|
\citation{LooPraSceTouGin-JPCL-19}
|
|
\citation{GorSav-PRA-06}
|
|
\citation{LooPraSceTouGin-JPCL-19}
|
|
\citation{FerGinTou-JCP-19}
|
|
\citation{GorSav-PRA-06}
|
|
\citation{HurMalRan-JCP-73,GinSceCaf-CJC-13,GinSceCaf-JCP-15}
|
|
\citation{SceCafBenJacLoo-RC-19}
|
|
\citation{HolUmrSha-JCP-17,QP2}
|
|
\citation{HolUmrSha-JCP-17,SceGarCafLoo-JCTC-18,LooSceBloGarCafJac-JCTC-18,SceBenJacCafLoo-JCP-18,LooBogSceCafJac-JCTC-19,QP2}
|
|
\citation{QP2}
|
|
\citation{DasHer-JCC-17}
|
|
\citation{SheLeiVanSch-JCP-98}
|
|
\citation{LooSceBloGarCafJac-JCTC-18,LooBogSceCafJac-JCTC-19}
|
|
\citation{LooPraSceTouGin-JPCL-19}
|
|
\citation{Sch-Science-86}
|
|
\citation{Sch-Science-86,BauTay-JCP-86,JenBun-JCP-88,SheVanYamSch-JMS-97,SheLeiVanSch-JCP-98,AbrShe-JCP-04,AbrShe-CPL-05,ZimTouZhaMusUmr-JCP-09,GouPieWlo-MP-10,ChiHolAdaOttUmrShaZim-JPCA-18}
|
|
\citation{HelJorOls-BOOK-02}
|
|
\newlabel{eq:epsilon_cmdpbe}{{16a}{3}{}{equation.2.16alph1}{}}
|
|
\newlabel{eq:beta_cmdpbe}{{16b}{3}{}{equation.2.16alph2}{}}
|
|
\newlabel{eq:n2UEG}{{19}{3}{}{equation.2.19}{}}
|
|
\newlabel{eq:ot-extrap}{{20}{3}{}{equation.2.20}{}}
|
|
\@writefile{toc}{\contentsline {section}{\numberline {III}Computational details}{3}{section*.7}}
|
|
\newlabel{sec:compdetails}{{III}{3}{}{section*.7}{}}
|
|
\@writefile{toc}{\contentsline {section}{\numberline {IV}Results and Discussion}{3}{section*.8}}
|
|
\newlabel{sec:res}{{IV}{3}{}{section*.8}{}}
|
|
\@writefile{toc}{\contentsline {subsection}{\numberline {A}Methylene}{3}{section*.9}}
|
|
\newlabel{sec:CH2}{{IV\tmspace +\thinmuskip {.1667em}A}{3}{}{section*.9}{}}
|
|
\citation{ChiHolAdaOttUmrShaZim-JPCA-18,SheLeiVanSch-JCP-98,JenBun-JCP-88,SheLeiVanSch-JCP-98,ZimTouZhaMusUmr-JCP-09}
|
|
\citation{ZimTouZhaMusUmr-JCP-09}
|
|
\citation{LooGalJac-JPCL-18,LooJac-JCTC-19}
|
|
\citation{ChiHolAdaOttUmrShaZim-JPCA-18}
|
|
\citation{ChiHolAdaOttUmrShaZim-JPCA-18}
|
|
\citation{GouPieWlo-MP-10}
|
|
\citation{SheLeiVanSch-JCP-98}
|
|
\citation{ZimTouZhaMusUmr-JCP-09}
|
|
\citation{GouPieWlo-MP-10}
|
|
\citation{CaiTozRei-JCP-00,RubSerMer-JCP-08,LiPal-JCP-11,LooSceBloGarCafJac-JCTC-18,SceBenJacCafLoo-JCP-18,SceCafBenJacLoo-RC-19}
|
|
\citation{SchGoe-JCTC-17,BarDelPerMat-JMS-97,LooSceBloGarCafJac-JCTC-18}
|
|
\citation{LooSceBloGarCafJac-JCTC-18}
|
|
\citation{LooSceBloGarCafJac-JCTC-18}
|
|
\citation{LooSceBloGarCafJac-JCTC-18,LooBogSceCafJac-JCTC-19}
|
|
\citation{LooSceBloGarCafJac-JCTC-18,LooBogSceCafJac-JCTC-19}
|
|
\citation{LooSceBloGarCafJac-JCTC-18}
|
|
\citation{LooSceBloGarCafJac-JCTC-18}
|
|
\citation{LooBogSceCafJac-JCTC-19}
|
|
\citation{LooSceBloGarCafJac-JCTC-18}
|
|
\citation{AbrShe-JCP-04,AbrShe-CPL-05,Var-JCP-08,PurZhaKra-JCP-09,AngCimPas-MP-12,BooCleThoAla-JCP-11,Sha-JCP-15,SokCha-JCP-16,HolUmrSha-JCP-17,VarRoc-PTRSMPES-18}
|
|
\citation{LooBogSceCafJac-JCTC-19}
|
|
\@writefile{toc}{\contentsline {subsection}{\numberline {B}Rydberg States of Water and Ammonia}{4}{section*.10}}
|
|
\newlabel{sec:H2O-NH3}{{IV\tmspace +\thinmuskip {.1667em}B}{4}{}{section*.10}{}}
|
|
\@writefile{lot}{\contentsline {table}{\numberline {I}{\ignorespaces Adiabatic transition energies (in eV) of excited states of methylene for various methods and basis sets. The relative difference with respect to the exFCI/CBS result is reported in square brackets. See {\leavevmode {\color {blue}supplementary material}} for total energies.}}{4}{table.1}}
|
|
\newlabel{tab:CH2}{{I}{4}{Adiabatic transition energies (in eV) of excited states of methylene for various methods and basis sets. The relative difference with respect to the exFCI/CBS result is reported in square brackets. See {\SI } for total energies}{table.1}{}}
|
|
\@writefile{toc}{\contentsline {subsection}{\numberline {C}Doubly-Excited States of the Carbon Dimer}{4}{section*.11}}
|
|
\newlabel{sec:C2}{{IV\tmspace +\thinmuskip {.1667em}C}{4}{}{section*.11}{}}
|
|
\@writefile{lot}{\contentsline {table}{\numberline {II}{\ignorespaces Vertical excitation energies (in eV) of excited states of water, ammonia, carbon dimer and ethylene for various methods and basis sets. The TBEs have been extracted from Refs.\nobreakspace {}\rev@citealpnum {LooSceBloGarCafJac-JCTC-18, LooBogSceCafJac-JCTC-19} on the same geometries. See the {\leavevmode {\color {blue}supplementary material}} for total energies.}}{5}{table.2}}
|
|
\newlabel{tab:Mol}{{II}{5}{Vertical excitation energies (in eV) of excited states of water, ammonia, carbon dimer and ethylene for various methods and basis sets. The TBEs have been extracted from Refs.~\onlinecite {LooSceBloGarCafJac-JCTC-18, LooBogSceCafJac-JCTC-19} on the same geometries. See the {\SI } for total energies}{table.2}{}}
|
|
\@writefile{lof}{\contentsline {figure}{\numberline {1}{\ignorespaces Error in adiabatic excitation energies (in eV) of methylene for various basis sets and methods. The green region corresponds to chemical accuracy (i.e., error below 1 {kcal/mol} or 0.043 eV). See Table \ref {tab:CH2} for raw data.}}{5}{figure.1}}
|
|
\newlabel{fig:CH2}{{1}{5}{Error in adiabatic excitation energies (in eV) of methylene for various basis sets and methods. The green region corresponds to chemical accuracy (i.e., error below 1 {\kcal } or 0.043 eV). See Table \ref {tab:CH2} for raw data}{figure.1}{}}
|
|
\@writefile{lof}{\contentsline {figure}{\numberline {2}{\ignorespaces Error in vertical excitation energies (in eV) of water for various basis sets and methods. The green region corresponds to chemical accuracy (i.e., error below 1 {kcal/mol} or 0.043 eV). See Table \ref {tab:Mol} for raw data.}}{5}{figure.2}}
|
|
\newlabel{fig:H2O}{{2}{5}{Error in vertical excitation energies (in eV) of water for various basis sets and methods. The green region corresponds to chemical accuracy (i.e., error below 1 {\kcal } or 0.043 eV). See Table \ref {tab:Mol} for raw data}{figure.2}{}}
|
|
\citation{SerMarNebLinRoo-JCP-93,WatGwaBar-JCP-96,WibOliTru-JPCA-02,BarPaiLis-JCP-04,Ang-JCC-08,SchSilSauThi-JCP-08,SilSchSauThi-JCP-10,SilSauSchThi-MP-10,Ang-IJQC-10,DadSmaBooAlaFil-JCTC-12,FelPetDav-JCP-14,ChiHolAdaOttUmrShaZim-JPCA-18}
|
|
\citation{FelPetDav-JCP-14}
|
|
\citation{GinPraFerAssSavTou-JCP-18}
|
|
\citation{LooPraSceTouGin-JPCL-19}
|
|
\@writefile{lof}{\contentsline {figure}{\numberline {3}{\ignorespaces Error in vertical excitation energies (in eV) of ammonia for various basis sets and methods. The green region corresponds to chemical accuracy (i.e., error below 1 {kcal/mol} or 0.043 eV). See Table \ref {tab:Mol} for raw data.}}{6}{figure.3}}
|
|
\newlabel{fig:NH3}{{3}{6}{Error in vertical excitation energies (in eV) of ammonia for various basis sets and methods. The green region corresponds to chemical accuracy (i.e., error below 1 {\kcal } or 0.043 eV). See Table \ref {tab:Mol} for raw data}{figure.3}{}}
|
|
\@writefile{lof}{\contentsline {figure}{\numberline {4}{\ignorespaces Error in vertical excitation energies (in eV) for two doubly-excited states of the carbon dimer for various basis sets and methods. The green region corresponds to chemical accuracy (i.e., error below 1 {kcal/mol} or 0.043 eV). See Table \ref {tab:Mol} for raw data.}}{6}{figure.4}}
|
|
\newlabel{fig:C2}{{4}{6}{Error in vertical excitation energies (in eV) for two doubly-excited states of the carbon dimer for various basis sets and methods. The green region corresponds to chemical accuracy (i.e., error below 1 {\kcal } or 0.043 eV). See Table \ref {tab:Mol} for raw data}{figure.4}{}}
|
|
\@writefile{toc}{\contentsline {subsection}{\numberline {D}Ethylene}{6}{section*.12}}
|
|
\newlabel{sec:C2H4}{{IV\tmspace +\thinmuskip {.1667em}D}{6}{}{section*.12}{}}
|
|
\@writefile{toc}{\contentsline {section}{\numberline {V}Conclusion}{6}{section*.13}}
|
|
\newlabel{sec:ccl}{{V}{6}{}{section*.13}{}}
|
|
\bibdata{Ex-srDFTNotes,Ex-srDFT}
|
|
\bibcite{Kut-TCA-85}{{1}{1985}{{Kutzelnigg}}{{}}}
|
|
\bibcite{KutKlo-JCP-91}{{2}{1991}{{Kutzelnigg\ and\ Klopper}}{{}}}
|
|
\bibcite{NogKut-JCP-94}{{3}{1994}{{Noga\ and\ Kutzelnigg}}{{}}}
|
|
\bibcite{Ten-TCA-12}{{4}{2012}{{Ten-no}}{{}}}
|
|
\bibcite{TenNog-WIREs-12}{{5}{2012}{{Ten-no\ and\ Noga}}{{}}}
|
|
\bibcite{HatKloKohTew-CR-12}{{6}{2012}{{Hattig\ \emph {et~al.}}}{{Hattig, Klopper, Kohn,\ and\ Tew}}}
|
|
\bibcite{KonBisVal-CR-12}{{7}{2012}{{Kong\ \emph {et~al.}}}{{Kong, Bischo,\ and\ Valeev}}}
|
|
\bibcite{GruHirOhnTen-JCP-17}{{8}{2017}{{Gr\"uneis\ \emph {et~al.}}}{{Gr\"uneis, Hirata, Ohnishi,\ and\ Ten-no}}}
|
|
\bibcite{MaWer-WIREs-18}{{9}{2018}{{Ma\ and\ Werner}}{{}}}
|
|
\bibcite{TewKloNeiHat-PCCP-07}{{10}{2007}{{Tew\ \emph {et~al.}}}{{Tew, Klopper, Neiss,\ and\ Hattig}}}
|
|
\bibcite{FliHatKlo-JCP-06}{{11}{2006}{{Fliegl\ \emph {et~al.}}}{{Fliegl, Hattig,\ and\ Klopper}}}
|
|
\bibcite{NeiHatKlo-JCP-06}{{12}{2006}{{Neiss\ \emph {et~al.}}}{{Neiss, Hattig,\ and\ Klopper}}}
|
|
\bibcite{HanKoh-JCP-09}{{13}{2009}{{Hanauer\ and\ Kohn}}{{}}}
|
|
\bibcite{Koh-JCP-09}{{14}{2009}{{Kohn}}{{}}}
|
|
\bibcite{ShiWer-JCP-10}{{15}{2010}{{Shiozaki\ and\ Werner}}{{}}}
|
|
\bibcite{ShiKniWer-JCP-11}{{16}{2011}{{Shiozaki\ \emph {et~al.}}}{{Shiozaki, Knizia,\ and\ Werner}}}
|
|
\bibcite{ShiWer-JCP-11}{{17}{2011}{{Shiozaki\ and\ Werner}}{{}}}
|
|
\bibcite{ShiWer-MP-13}{{18}{2013}{{Shiozaki\ and\ Werner}}{{}}}
|
|
\bibcite{HofSchKloKoh-JCP-19}{{19}{2019}{{Hofener\ \emph {et~al.}}}{{Hofener, Schieschke, Klopper,\ and\ Kohn}}}
|
|
\bibcite{GinPraFerAssSavTou-JCP-18}{{20}{2018}{{Giner\ \emph {et~al.}}}{{Giner, Pradines, Fert\'e, Assaraf, Savin,\ and\ Toulouse}}}
|
|
\bibcite{LooPraSceTouGin-JPCL-19}{{21}{2019{}}{{Loos\ \emph {et~al.}}}{{Loos, Pradines, Scemama, Toulouse,\ and\ Giner}}}
|
|
\@writefile{lof}{\contentsline {figure}{\numberline {5}{\ignorespaces $\mu _{}^{\mathcal {B}}$ (left), $n_{}^{\mathcal {B}} \mathaccentV {bar}916{\varepsilon }_{\text {c,md}}^{\text {sr},\text {PBEot}}$ (center) and $n_{2}^{\mathcal {B}}$ (right) along the molecular axis ($z$) for the ground state (black curve) and second doubly-excited state (red curve) of \ce {C2} for various basis sets $\mathcal {B}$. The two electronic states are both of $\Sigma _g^+$ symmetry. The carbon nuclei are located at $z= \pm 1.180$ bohr and are represented by the thin black lines.}}{7}{figure.5}}
|
|
\newlabel{fig:C2_mu}{{5}{7}{$\rsmu {}{\Bas }$ (left), $\n {}{\Bas } \be {\text {c,md}}{\sr ,\PBEot }$ (center) and $\n {2}{\Bas }$ (right) along the molecular axis ($z$) for the ground state (black curve) and second doubly-excited state (red curve) of \ce {C2} for various basis sets $\Bas $. The two electronic states are both of $\Sigma _g^+$ symmetry. The carbon nuclei are located at $z= \pm 1.180$ bohr and are represented by the thin black lines}{figure.5}{}}
|
|
\@writefile{lof}{\contentsline {figure}{\numberline {6}{\ignorespaces Error in vertical excitation energies (in eV) of ethylene for various basis sets and methods. The green region corresponds to chemical accuracy (i.e., error below 1 {kcal/mol} or 0.043 eV). See Table \ref {tab:Mol} for raw data.}}{7}{figure.6}}
|
|
\newlabel{fig:C2H4}{{6}{7}{Error in vertical excitation energies (in eV) of ethylene for various basis sets and methods. The green region corresponds to chemical accuracy (i.e., error below 1 {\kcal } or 0.043 eV). See Table \ref {tab:Mol} for raw data}{figure.6}{}}
|
|
\@writefile{toc}{\contentsline {section}{\numberline {}Supplementary material}{7}{section*.14}}
|
|
\@writefile{toc}{\contentsline {section}{\numberline {}Acknowledgments}{7}{section*.15}}
|
|
\bibcite{Sav-INC-96}{{22}{1996}{{Savin}}{{}}}
|
|
\bibcite{LeiStoWerSav-CPL-97}{{23}{1997}{{Leininger\ \emph {et~al.}}}{{Leininger, Stoll, Werner,\ and\ Savin}}}
|
|
\bibcite{TouColSav-PRA-04}{{24}{2004{}}{{Toulouse\ \emph {et~al.}}}{{Toulouse, Colonna,\ and\ Savin}}}
|
|
\bibcite{TouSavFla-IJQC-04}{{25}{2004{}}{{Toulouse\ \emph {et~al.}}}{{Toulouse, Savin,\ and\ Flad}}}
|
|
\bibcite{AngGerSavTou-PRA-05}{{26}{2005}{{\'Angy\'an\ \emph {et~al.}}}{{\'Angy\'an, Gerber, Savin,\ and\ Toulouse}}}
|
|
\bibcite{GolWerSto-PCCP-05}{{27}{2005}{{Goll\ \emph {et~al.}}}{{Goll, Werner,\ and\ Stoll}}}
|
|
\bibcite{PazMorGorBac-PRB-06}{{28}{2006}{{Paziani\ \emph {et~al.}}}{{Paziani, Moroni, Gori-Giorgi,\ and\ Bachelet}}}
|
|
\bibcite{FroTouJen-JCP-07}{{29}{2007}{{Fromager\ \emph {et~al.}}}{{Fromager, Toulouse,\ and\ Jensen}}}
|
|
\bibcite{TouGerJanSavAng-PRL-09}{{30}{2009}{{Toulouse\ \emph {et~al.}}}{{Toulouse, Gerber, Jansen, Savin,\ and\ \'Angy\'an}}}
|
|
\bibcite{JanHenScu-JCP-09}{{31}{2009}{{Janesko\ \emph {et~al.}}}{{Janesko, Henderson,\ and\ Scuseria}}}
|
|
\bibcite{FroCimJen-PRA-10}{{32}{2010}{{Fromager\ \emph {et~al.}}}{{Fromager, Cimiraglia,\ and\ Jensen}}}
|
|
\bibcite{TouZhuSavJanAng-JCP-11}{{33}{2011}{{Toulouse\ \emph {et~al.}}}{{Toulouse, Zhu, Savin, Jansen,\ and\ \'Angy\'an}}}
|
|
\bibcite{MusReiAngTou-JCP-15}{{34}{2015}{{Mussard\ \emph {et~al.}}}{{Mussard, Reinhardt, \'Angy\'an,\ and\ Toulouse}}}
|
|
\bibcite{HedKneKieJenRei-JCP-15}{{35}{2015}{{Hedeg{\r a}rd\ \emph {et~al.}}}{{Hedeg{\r a}rd, Knecht, Kielberg, Jensen,\ and\ Reiher}}}
|
|
\bibcite{HedTouJen-JCP-18}{{36}{2018}{{Hedeg{\r a}rd\ \emph {et~al.}}}{{Hedeg{\r a}rd, Toulouse,\ and\ Jensen}}}
|
|
\bibcite{FerGinTou-JCP-19}{{37}{2019}{{Fert{\'e}\ \emph {et~al.}}}{{Fert{\'e}, Giner,\ and\ Toulouse}}}
|
|
\bibcite{ParYan-BOOK-89}{{38}{1989}{{Parr\ and\ Yang}}{{}}}
|
|
\bibcite{SzaOst-BOOK-96}{{39}{1996}{{Szabo\ and\ Ostlund}}{{}}}
|
|
\bibcite{Kat-CPAM-57}{{40}{1957}{{Kato}}{{}}}
|
|
\bibcite{FraMusLupTou-JCP-15}{{41}{2015}{{Franck\ \emph {et~al.}}}{{Franck, Mussard, Luppi,\ and\ Toulouse}}}
|
|
\bibcite{MorKut-JPC-93}{{42}{1993}{{{Morgan III}\ and\ Kutzelnigg}}{{}}}
|
|
\bibcite{KutMor-ZPD-96}{{43}{1996}{{Kutzelnigg\ and\ {Morgan III}}}{{}}}
|
|
\bibcite{Tew-JCP-08}{{44}{2008}{{Tew}}{{}}}
|
|
\bibcite{LooGil-MP-10}{{45}{2010}{{Loos\ and\ Gill}}{{}}}
|
|
\bibcite{LooBloGil-JCP-2015}{{46}{2015}{{Loos\ \emph {et~al.}}}{{Loos, Bloomfield,\ and\ Gill}}}
|
|
\bibcite{TouGorSav-TCA-05}{{47}{2005}{{Toulouse\ \emph {et~al.}}}{{Toulouse, Gori-Giorgi,\ and\ Savin}}}
|
|
\bibcite{HohKoh-PR-64}{{48}{1964}{{Hohenberg\ and\ Kohn}}{{}}}
|
|
\bibcite{KohSha-PR-65}{{49}{1965}{{Kohn\ and\ Sham}}{{}}}
|
|
\bibcite{LooGil-WIRES-16}{{50}{2016}{{Loos\ and\ Gill}}{{}}}
|
|
\bibcite{PerBurErn-PRL-96}{{51}{1996}{{Perdew\ \emph {et~al.}}}{{Perdew, Burke,\ and\ Ernzerhof}}}
|
|
\bibcite{GorSav-PRA-06}{{52}{2006}{{Gori-Giorgi\ and\ Savin}}{{}}}
|
|
\bibcite{HurMalRan-JCP-73}{{53}{1973}{{Huron\ \emph {et~al.}}}{{Huron, Malrieu,\ and\ Rancurel}}}
|
|
\bibcite{GinSceCaf-CJC-13}{{54}{2013}{{Giner\ \emph {et~al.}}}{{Giner, Scemama,\ and\ Caffarel}}}
|
|
\bibcite{GinSceCaf-JCP-15}{{55}{2015}{{Giner\ \emph {et~al.}}}{{Giner, Scemama,\ and\ Caffarel}}}
|
|
\bibcite{SceCafBenJacLoo-RC-19}{{56}{2019}{{Scemama\ \emph {et~al.}}}{{Scemama, Caffarel, Benali, Jacquemin,\ and\ Loos}}}
|
|
\bibcite{HolUmrSha-JCP-17}{{57}{2017}{{Holmes\ \emph {et~al.}}}{{Holmes, Umrigar,\ and\ Sharma}}}
|
|
\bibcite{QP2}{{58}{2019}{{Garniron\ \emph {et~al.}}}{{Garniron, Gasperich, Applencourt, Benali, Fert{\'e}, Paquier, Pradines, Assaraf, Reinhardt, Toulouse, Barbaresco, Renon, David, Malrieu, V{\'e}ril, Caffarel, Loos, Giner,\ and\ Scemama}}}
|
|
\bibcite{SceGarCafLoo-JCTC-18}{{59}{2018{}}{{Scemama\ \emph {et~al.}}}{{Scemama, Garniron, Caffarel,\ and\ Loos}}}
|
|
\bibcite{LooSceBloGarCafJac-JCTC-18}{{60}{2018{}}{{Loos\ \emph {et~al.}}}{{Loos, Scemama, Blondel, Garniron, Caffarel,\ and\ Jacquemin}}}
|
|
\bibcite{SceBenJacCafLoo-JCP-18}{{61}{2018{}}{{Scemama\ \emph {et~al.}}}{{Scemama, Benali, Jacquemin, Caffarel,\ and\ Loos}}}
|
|
\bibcite{LooBogSceCafJac-JCTC-19}{{62}{2019{}}{{Loos\ \emph {et~al.}}}{{Loos, Boggio-Pasqua, Scemama, Caffarel,\ and\ Jacquemin}}}
|
|
\bibcite{DasHer-JCC-17}{{63}{2017}{{Dasgupta\ and\ Herbert}}{{}}}
|
|
\bibcite{SheLeiVanSch-JCP-98}{{64}{1998}{{Sherrill\ \emph {et~al.}}}{{Sherrill, Leininger, Huis,\ and\ Schaefer}}}
|
|
\bibcite{Sch-Science-86}{{65}{1986}{{{H. F. Schaeffer III}}}{{}}}
|
|
\bibcite{BauTay-JCP-86}{{66}{1986}{{Bauschlicher\ and\ Taylor}}{{}}}
|
|
\bibcite{JenBun-JCP-88}{{67}{1988}{{Jensen\ and\ Bunker}}{{}}}
|
|
\bibcite{SheVanYamSch-JMS-97}{{68}{1997}{{Sherrill\ \emph {et~al.}}}{{Sherrill, {Van Huis}, Yamaguchi,\ and\ Schaefer}}}
|
|
\bibcite{AbrShe-JCP-04}{{69}{2004}{{Abrams\ and\ Sherrill}}{{}}}
|
|
\bibcite{AbrShe-CPL-05}{{70}{2005}{{Abrams\ and\ Sherrill}}{{}}}
|
|
\bibcite{ZimTouZhaMusUmr-JCP-09}{{71}{2009}{{Zimmerman\ \emph {et~al.}}}{{Zimmerman, Toulouse, Zhang, Musgrave,\ and\ Umrigar}}}
|
|
\bibcite{GouPieWlo-MP-10}{{72}{2010}{{Gour\ \emph {et~al.}}}{{Gour, Piecuch,\ and\ Wloch}}}
|
|
\bibcite{ChiHolAdaOttUmrShaZim-JPCA-18}{{73}{2018}{{Chien\ \emph {et~al.}}}{{Chien, Holmes, Otten, Umrigar, Sharma,\ and\ Zimmerman}}}
|
|
\bibcite{HelJorOls-BOOK-02}{{74}{2002}{{Helgaker\ \emph {et~al.}}}{{Helgaker, J{\o }rgensen,\ and\ Olsen}}}
|
|
\bibcite{LooGalJac-JPCL-18}{{75}{2018{}}{{Loos\ \emph {et~al.}}}{{Loos, Galland,\ and\ Jacquemin}}}
|
|
\bibcite{LooJac-JCTC-19}{{76}{2019}{{Loos\ and\ Jacquemin}}{{}}}
|
|
\bibcite{CaiTozRei-JCP-00}{{77}{2000}{{Cai\ \emph {et~al.}}}{{Cai, Tozer,\ and\ Reimers}}}
|
|
\bibcite{RubSerMer-JCP-08}{{78}{2008}{{Rubio\ \emph {et~al.}}}{{Rubio, Serrano-Andr{\'e}s,\ and\ Merch{\'a}n}}}
|
|
\bibcite{LiPal-JCP-11}{{79}{2011}{{Li\ and\ Paldus}}{{}}}
|
|
\bibcite{SchGoe-JCTC-17}{{80}{2017}{{Schwabe\ and\ Goerigk}}{{}}}
|
|
\bibcite{BarDelPerMat-JMS-97}{{81}{1997}{{Bartlett\ \emph {et~al.}}}{{Bartlett, Bene, Perera,\ and\ Mattie}}}
|
|
\bibcite{Var-JCP-08}{{82}{2008}{{Varandas}}{{}}}
|
|
\bibcite{PurZhaKra-JCP-09}{{83}{2009}{{Purwanto\ \emph {et~al.}}}{{Purwanto, Zhang,\ and\ Krakauer}}}
|
|
\bibcite{AngCimPas-MP-12}{{84}{2012}{{Angeli\ \emph {et~al.}}}{{Angeli, Cimiraglia,\ and\ Pastore}}}
|
|
\bibcite{BooCleThoAla-JCP-11}{{85}{2011}{{Booth\ \emph {et~al.}}}{{Booth, Cleland, Thom,\ and\ Alavi}}}
|
|
\bibcite{Sha-JCP-15}{{86}{2015}{{Sharma}}{{}}}
|
|
\bibcite{SokCha-JCP-16}{{87}{2016}{{Sokolov\ and\ Chan}}{{}}}
|
|
\bibcite{VarRoc-PTRSMPES-18}{{88}{2018}{{Varandas\ and\ Rocha}}{{}}}
|
|
\bibcite{SerMarNebLinRoo-JCP-93}{{89}{1993}{{{Serrano-Andr\'es}\ \emph {et~al.}}}{{{Serrano-Andr\'es}, Merch\'an, Nebot-Gil, Lindh,\ and\ Roos}}}
|
|
\bibcite{WatGwaBar-JCP-96}{{90}{1996}{{Watts\ \emph {et~al.}}}{{Watts, Gwaltney,\ and\ Bartlett}}}
|
|
\bibcite{WibOliTru-JPCA-02}{{91}{2002}{{Wiberg\ \emph {et~al.}}}{{Wiberg, de~Oliveria,\ and\ Trucks}}}
|
|
\bibcite{BarPaiLis-JCP-04}{{92}{0004}{{Barbatti\ \emph {et~al.}}}{{Barbatti, Paier,\ and\ Lischka}}}
|
|
\bibcite{Ang-JCC-08}{{93}{2008}{{Angeli}}{{}}}
|
|
\bibcite{SchSilSauThi-JCP-08}{{94}{2008}{{Schreiber\ \emph {et~al.}}}{{Schreiber, Silva-Junior, Sauer,\ and\ Thiel}}}
|
|
\bibcite{SilSchSauThi-JCP-10}{{95}{2010{}}{{Silva-Junior\ \emph {et~al.}}}{{Silva-Junior, Schreiber, Sauer,\ and\ Thiel}}}
|
|
\bibcite{SilSauSchThi-MP-10}{{96}{2010{}}{{Silva-Junior\ \emph {et~al.}}}{{Silva-Junior, Sauer, Schreiber,\ and\ Thiel}}}
|
|
\bibcite{Ang-IJQC-10}{{97}{2010}{{Angeli}}{{}}}
|
|
\bibcite{DadSmaBooAlaFil-JCTC-12}{{98}{2012}{{Daday\ \emph {et~al.}}}{{Daday, Smart, Booth, Alavi,\ and\ Filippi}}}
|
|
\bibcite{FelPetDav-JCP-14}{{99}{2014}{{Feller\ \emph {et~al.}}}{{Feller, Peterson,\ and\ Davidson}}}
|
|
\bibstyle{apsrev4-1}
|
|
\newlabel{LastBibItem}{{99}{8}{}{section*.15}{}}
|
|
\newlabel{LastPage}{{}{8}{}{}{}}
|