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\@writefile{toc}{\appendix }
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\citation{Sav-CP-09}
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\@writefile{lof}{\contentsline {figure}{\numberline {4}{\ignorespaces Potential energy curves of the \ce {F2} molecule calculated with exFCI and basis-set corrected exFCI using the aug-cc-pVDZ (top) and aug-cc-pVTZ (bottom) basis sets. The estimated exact energies are based on a fit of experimental data and obtained from Ref.\nobreakspace {}\rev@citealpnum {LieCle-JCP-74a}. The estimated exact energies are based on a fit of the non-relativistic valence-only CEEIS data extracted from Ref.\nobreakspace {}\rev@citealpnum {BytNagGorRue-JCP-07}. }}{12}{figure.4}}
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||||||
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\newlabel{fig:F2}{{4}{12}{Potential energy curves of the \ce {F2} molecule calculated with exFCI and basis-set corrected exFCI using the aug-cc-pVDZ (top) and aug-cc-pVTZ (bottom) basis sets. The estimated exact energies are based on a fit of experimental data and obtained from Ref.~\onlinecite {LieCle-JCP-74a}. The estimated exact energies are based on a fit of the non-relativistic valence-only CEEIS data extracted from Ref.~\onlinecite {BytNagGorRue-JCP-07}}{figure.4}{}}
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\@writefile{lof}{\contentsline {subfigure}{\numberline{(a)}{\ignorespaces {aug-cc-pVDZ}}}{12}{figure.4}}
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\@writefile{lof}{\contentsline {subfigure}{\numberline{(b)}{\ignorespaces {aug-cc-pVTZ}}}{12}{figure.4}}
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\@writefile{toc}{\contentsline {section}{\numberline {A}Size consistency of the basis-set correction}{12}{section*.22}}
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\newlabel{app:sizeconsistency}{{A}{12}{}{section*.22}{}}
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\@writefile{toc}{\contentsline {subsection}{\numberline {1}Sufficient condition for size consistency}{12}{section*.23}}
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\newlabel{eq:def_ecmdpbebasisAnnex}{{A1}{12}{}{equation.A.1}{}}
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\newlabel{eq:def_ecmdpbebasisAB}{{A2}{12}{}{equation.A.2}{}}
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\newlabel{nAB}{{A3a}{12}{}{equation.A.3alph1}{}}
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\newlabel{zAB}{{A3b}{12}{}{equation.A.3alph2}{}}
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\newlabel{sAB}{{A3c}{12}{}{equation.A.3alph3}{}}
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\newlabel{n2AB}{{A3d}{12}{}{equation.A.3alph4}{}}
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\newlabel{muAB}{{A3e}{12}{}{equation.A.3alph5}{}}
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\citation{LooPraSceTouGin-JCPL-19}
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\newlabel{PsiAB}{{A4}{13}{}{equation.A.4}{}}
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\@writefile{toc}{\contentsline {subsection}{\numberline {2}Intensivity of the on-top pair density and the local range-separation function}{13}{section*.24}}
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\newlabel{eq:def_n2}{{A5}{13}{}{equation.A.5}{}}
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\newlabel{eq:def_murAnnex}{{A8}{13}{}{equation.A.8}{}}
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\newlabel{eq:def_f}{{A9}{13}{}{equation.A.9}{}}
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\newlabel{eq:def_fa+b}{{A10}{13}{}{equation.A.10}{}}
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\newlabel{eq:def_fX}{{A11}{13}{}{equation.A.11}{}}
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\newlabel{eq:def_murAB}{{A12}{13}{}{equation.A.12}{}}
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\newlabel{eq:def_murABsum}{{A13}{13}{}{equation.A.13}{}}
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\@writefile{toc}{\contentsline {section}{\numberline {B}Computational cost of the basis-set correction for a CASSCF wave function}{13}{section*.25}}
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\newlabel{app:computational}{{B}{13}{}{section*.25}{}}
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\@writefile{toc}{\contentsline {subsection}{\numberline {1}Computation of the on-top pair density}{13}{section*.26}}
|
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\newlabel{def_n2_good}{{B1}{13}{}{equation.B.1}{}}
|
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\bibcite{Pop-RMP-99}{{1}{1999}{{Pople}}{{}}}
|
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\bibcite{Koh-RMP-99}{{2}{1999}{{Kohn}}{{}}}
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|
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\bibcite{Kut-TCA-85}{{9}{1985}{{Kutzelnigg}}{{}}}
|
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\bibcite{KutKlo-JCP-91}{{10}{1991}{{Kutzelnigg\ and\ Klopper}}{{}}}
|
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|
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|
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\bibcite{GorSav-PRA-06}{{33}{2006}{{Gori-Giorgi\ and\ Savin}}{{}}}
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|
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|
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\bibcite{TouZhuSavJanAng-JCP-11}{{39}{2011}{{Toulouse\ \emph {et~al.}}}{{Toulouse, Zhu, Savin, Jansen,\ and\ \'Angy\'an}}}
|
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|
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|
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\bibcite{KalMusTou-JCP-19}{{42}{2019}{{Kalai, Mussard,\ and\ Toulouse}}{{}}}
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\bibcite{LeiStoWerSav-CPL-97}{{43}{1997}{{Leininger\ \emph {et~al.}}}{{Leininger, Stoll, Werner,\ and\ Savin}}}
|
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|
\bibcite{FroTouJen-JCP-07}{{44}{2007}{{Fromager, Toulouse,\ and\ Jensen}}{{}}}
|
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|
\bibcite{FroCimJen-PRA-10}{{45}{2010}{{Fromager, Cimiraglia,\ and\ Jensen}}{{}}}
|
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|
\bibcite{HedKneKieJenRei-JCP-15}{{46}{2015}{{Hedeg{\r a}rd\ \emph {et~al.}}}{{Hedeg{\r a}rd, Knecht, Kielberg, Jensen,\ and\ Reiher}}}
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\bibcite{HedTouJen-JCP-18}{{47}{2018}{{Hedeg{\r a}rd, Toulouse,\ and\ Jensen}}{{}}}
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\bibcite{FerGinTou-JCP-18}{{48}{2019}{{Fert{\'e}, Giner,\ and\ Toulouse}}{{}}}
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\bibcite{MusTou-MP-17}{{49}{2017}{{Mussard\ and\ Toulouse}}{{}}}
|
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|
\bibcite{GinPraFerAssSavTou-JCP-18}{{50}{2018}{{Giner\ \emph {et~al.}}}{{Giner, Pradines, Fert\'e, Assaraf, Savin,\ and\ Toulouse}}}
|
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\bibcite{GinSceTouLoo-JCP-19}{{52}{2019}{{Giner\ \emph {et~al.}}}{{Giner, Scemama, Toulouse,\ and\ Loos}}}
|
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|
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|
\newlabel{def_n2_act}{{B2a}{14}{}{equation.B.2alph1}{}}
|
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|
\@writefile{toc}{\contentsline {subsection}{\numberline {2}Computation of the local range-separation function}{14}{section*.27}}
|
||||||
|
\newlabel{eq:f_good}{{B3}{14}{}{equation.B.3}{}}
|
||||||
|
\bibcite{Lev-PNAS-79}{{54}{1979}{{Levy}}{{}}}
|
||||||
|
\bibcite{Lie-IJQC-83}{{55}{1983}{{Lieb}}{{}}}
|
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|
\bibcite{Kat-CPAM-57}{{56}{1957}{{Kato}}{{}}}
|
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|
\bibcite{TouGorSav-TCA-05}{{57}{2005}{{Toulouse, Gori-Giorgi,\ and\ Savin}}{{}}}
|
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|
\bibcite{Tou-THESIS-05}{{58}{2005}{{Toulouse}}{{}}}
|
||||||
|
\bibcite{PerBurErn-PRL-96}{{59}{1996}{{Perdew, Burke,\ and\ Ernzerhof}}{{}}}
|
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|
\bibcite{PazMorGorBac-PRB-06}{{60}{2006}{{Paziani\ \emph {et~al.}}}{{Paziani, Moroni, Gori-Giorgi,\ and\ Bachelet}}}
|
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\bibcite{CarTruGag-JPCA-17}{{61}{2017}{{Carlson, Truhlar,\ and\ Gagliardi}}{{}}}
|
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\bibcite{GritMeePer-PRA-18}{{62}{2018}{{Gritsenko, van Meer,\ and\ Pernal}}{{}}}
|
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\bibcite{MosSan-PRA-91}{{63}{1991}{{Moscard\'o\ and\ San-Fabi\'an}}{{}}}
|
||||||
|
\bibcite{BecSavSto-TCA-95}{{64}{1995}{{Becke, Savin,\ and\ Stoll}}{{}}}
|
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\bibcite{Sav-INC-96a}{{65}{1995}{{Savin}}{{}}}
|
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|
\bibcite{Sav-INC-96}{{66}{1996}{{Savin}}{{}}}
|
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\bibcite{MieStoSav-MP-97}{{67}{1997}{{Miehlich, Stoll,\ and\ Savin}}{{}}}
|
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|
\bibcite{TakYamYam-CPL-02}{{68}{2002}{{Takeda, Yamanaka,\ and\ Yamaguchi}}{{}}}
|
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\bibcite{TakYamYam-IJQC-04}{{69}{2004}{{Takeda, Yamanaka,\ and\ Yamaguchi}}{{}}}
|
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\bibcite{GraCre-MP-05}{{70}{2005}{{Gr\"afenstein\ and\ Cremer}}{{}}}
|
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|
\bibcite{TsuScuSav-JCP-10}{{71}{2010}{{Tsuchimochi, Scuseria,\ and\ Savin}}{{}}}
|
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|
\bibcite{LimCarLuoMaOlsTruGag-JCTC-14}{{72}{2014}{{{G. Li Manni, R. K. Carlson, S. Luo, D. Ma, J. Olsen, D. G. Truhlar, and L. Gagliardi}}}{{}}}
|
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|
\bibcite{GarBulHenScu-JCP-15}{{73}{2015{}}{{Garza\ \emph {et~al.}}}{{Garza, Bulik, Henderson,\ and\ Scuseria}}}
|
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|
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|
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|
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|
\bibcite{PerSavBur-PRA-95}{{76}{1995}{{Perdew, Savin,\ and\ Burke}}{{}}}
|
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|
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|
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|
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|
\bibcite{BytLaiRuedenJCP05}{{79}{2005}{{Bytautas\ and\ Ruedenberg}}{{}}}
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
\bibcite{QP2}{{87}{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{Dun-JCP-89}{{88}{1989}{{Dunning}}{{}}}
|
||||||
|
\bibcite{LieCle-JCP-74a}{{89}{1974}{{Lie\ and\ Clementi}}{{}}}
|
||||||
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\bibcite{gamess}{{90}{2005}{{Gordon\ and\ Schmidt}}{{}}}
|
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|
\bibcite{HibHumByrLen-JCP-94}{{91}{1994}{{{P. C. Hiberty S. Humbel, C. P. Byrman and J. H. van Lenthe}}}{{}}}
|
||||||
|
\bibcite{Sav-CP-09}{{92}{2009}{{Savin}}{{}}}
|
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\bibstyle{aipnum4-1}
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\citation{REVTEX41Control}
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\newlabel{LastBibItem}{{92}{15}{}{equation.B.5}{}}
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\BOOKMARK [0][-]{section*.2}{A basis-set error correction based on density-functional theory for strongly correlated molecular systems}{}% 2
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\BOOKMARK [1][-]{section*.1}{Abstract}{section*.2}% 1
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\BOOKMARK [1][-]{section*.3}{Introduction}{section*.2}% 3
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\BOOKMARK [1][-]{section*.4}{Theory}{section*.2}% 4
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\BOOKMARK [2][-]{section*.5}{Basic theory}{section*.4}% 5
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||||||
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\BOOKMARK [2][-]{section*.6}{Effective interaction in a finite basis}{section*.4}% 6
|
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\BOOKMARK [2][-]{section*.7}{Local range-separation function}{section*.4}% 7
|
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\BOOKMARK [3][-]{section*.8}{General definition}{section*.7}% 8
|
||||||
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\BOOKMARK [3][-]{section*.9}{Frozen-core approximation}{section*.7}% 9
|
||||||
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\BOOKMARK [2][-]{section*.10}{General form of the complementary functional}{section*.4}% 10
|
||||||
|
\BOOKMARK [3][-]{section*.11}{Generic approximate form}{section*.10}% 11
|
||||||
|
\BOOKMARK [3][-]{section*.12}{Two limits where the complementary functional vanishes}{section*.10}% 12
|
||||||
|
\BOOKMARK [2][-]{section*.13}{Requirements on the complementary functional for strong correlation}{section*.4}% 13
|
||||||
|
\BOOKMARK [3][-]{section*.14}{Spin-multiplet degeneracy}{section*.13}% 14
|
||||||
|
\BOOKMARK [3][-]{section*.15}{Size consistency}{section*.13}% 15
|
||||||
|
\BOOKMARK [2][-]{section*.16}{Actual approximations used for the complementary functional}{section*.4}% 16
|
||||||
|
\BOOKMARK [1][-]{section*.17}{Results}{section*.2}% 17
|
||||||
|
\BOOKMARK [2][-]{section*.18}{Computational details}{section*.17}% 18
|
||||||
|
\BOOKMARK [2][-]{section*.19}{H10 chain}{section*.17}% 19
|
||||||
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\BOOKMARK [2][-]{section*.20}{Dissociation of diatomics}{section*.17}% 20
|
||||||
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\BOOKMARK [1][-]{section*.21}{Conclusion}{section*.2}% 21
|
||||||
|
\BOOKMARK [1][-]{section*.22}{Size consistency of the basis-set correction}{section*.2}% 22
|
||||||
|
\BOOKMARK [2][-]{section*.23}{Sufficient condition for size consistency}{section*.22}% 23
|
||||||
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\BOOKMARK [2][-]{section*.24}{Intensivity of the on-top pair density and the local range-separation function}{section*.22}% 24
|
||||||
|
\BOOKMARK [1][-]{section*.25}{Computational cost of the basis-set correction for a CASSCF wave function}{section*.2}% 25
|
||||||
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\BOOKMARK [2][-]{section*.26}{Computation of the on-top pair density}{section*.25}% 26
|
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\BOOKMARK [2][-]{section*.27}{Computation of the local range-separation function}{section*.25}% 27
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Loading…
Reference in New Issue
Block a user