%merlin.mbs apsrev4-1.bst 2010-07-25 4.21a (PWD, AO, DPC) hacked %Control: key (0) %Control: author (8) initials jnrlst %Control: editor formatted (1) identically to author %Control: production of article title (-1) disabled %Control: page (0) single %Control: year (1) truncated %Control: production of eprint (0) enabled \begin{thebibliography}{37}% \makeatletter \providecommand \@ifxundefined [1]{% \@ifx{#1\undefined} }% \providecommand \@ifnum [1]{% \ifnum #1\expandafter \@firstoftwo \else \expandafter \@secondoftwo \fi }% \providecommand \@ifx [1]{% \ifx #1\expandafter \@firstoftwo \else \expandafter \@secondoftwo \fi }% \providecommand \natexlab [1]{#1}% \providecommand \enquote [1]{``#1''}% \providecommand \bibnamefont [1]{#1}% \providecommand \bibfnamefont [1]{#1}% \providecommand \citenamefont [1]{#1}% \providecommand \href@noop [0]{\@secondoftwo}% \providecommand \href [0]{\begingroup \@sanitize@url \@href}% \providecommand \@href[1]{\@@startlink{#1}\@@href}% \providecommand \@@href[1]{\endgroup#1\@@endlink}% \providecommand \@sanitize@url [0]{\catcode `\\12\catcode `\$12\catcode `\&12\catcode `\#12\catcode `\^12\catcode `\_12\catcode `\%12\relax}% \providecommand \@@startlink[1]{}% \providecommand \@@endlink[0]{}% \providecommand \url [0]{\begingroup\@sanitize@url \@url }% \providecommand \@url [1]{\endgroup\@href {#1}{\urlprefix }}% \providecommand \urlprefix [0]{URL }% \providecommand \Eprint [0]{\href }% \providecommand \doibase [0]{http://dx.doi.org/}% \providecommand \selectlanguage [0]{\@gobble}% \providecommand \bibinfo [0]{\@secondoftwo}% \providecommand \bibfield [0]{\@secondoftwo}% \providecommand \translation [1]{[#1]}% \providecommand \BibitemOpen [0]{}% \providecommand \bibitemStop [0]{}% \providecommand \bibitemNoStop [0]{.\EOS\space}% \providecommand \EOS [0]{\spacefactor3000\relax}% \providecommand \BibitemShut [1]{\csname bibitem#1\endcsname}% \let\auto@bib@innerbib\@empty % \bibitem [{\citenamefont {Levy}(1979)}]{Lev-PNAS-79}% \BibitemOpen \bibfield {author} {\bibinfo {author} {\bibfnamefont {M.}~\bibnamefont {Levy}},\ }\href@noop {} {\bibfield {journal} {\bibinfo {journal} {Proc. Natl. Acad. Sci. U.S.A.}\ }\textbf {\bibinfo {volume} {76}},\ \bibinfo {pages} {6062} (\bibinfo {year} {1979})}\BibitemShut {NoStop}% \bibitem [{\citenamefont {Lieb}(1983)}]{Lie-IJQC-83}% \BibitemOpen \bibfield {author} {\bibinfo {author} {\bibfnamefont {E.~H.}\ \bibnamefont {Lieb}},\ }\href@noop {} {\bibfield {journal} {\bibinfo {journal} {Int. J. Quantum Chem.}\ }\textbf {\bibinfo {volume} {{24}}},\ \bibinfo {pages} {24} (\bibinfo {year} {1983})}\BibitemShut {NoStop}% \bibitem [{\citenamefont {Savin}(1996)}]{Sav-INC-96}% \BibitemOpen \bibfield {author} {\bibinfo {author} {\bibfnamefont {A.}~\bibnamefont {Savin}},\ }in\ \href@noop {} {\emph {\bibinfo {booktitle} {Recent Developments of Modern Density Functional Theory}}},\ \bibinfo {editor} {edited by\ \bibinfo {editor} {\bibfnamefont {J.~M.}\ \bibnamefont {Seminario}}}\ (\bibinfo {publisher} {Elsevier},\ \bibinfo {address} {Amsterdam},\ \bibinfo {year} {1996})\ pp.\ \bibinfo {pages} {327--357}\BibitemShut {NoStop}% \bibitem [{\citenamefont {Toulouse}\ \emph {et~al.}(2004)\citenamefont {Toulouse}, \citenamefont {Colonna},\ and\ \citenamefont {Savin}}]{TouColSav-PRA-04}% \BibitemOpen \bibfield {author} {\bibinfo {author} {\bibfnamefont {J.}~\bibnamefont {Toulouse}}, \bibinfo {author} {\bibfnamefont {F.}~\bibnamefont {Colonna}}, \ and\ \bibinfo {author} {\bibfnamefont {A.}~\bibnamefont {Savin}},\ }\href@noop {} {\bibfield {journal} {\bibinfo {journal} {Phys. Rev. A}\ }\textbf {\bibinfo {volume} {70}},\ \bibinfo {pages} {062505} (\bibinfo {year} {2004})}\BibitemShut {NoStop}% \bibitem [{\citenamefont {Franck}\ \emph {et~al.}(2015)\citenamefont {Franck}, \citenamefont {Mussard}, \citenamefont {Luppi},\ and\ \citenamefont {Toulouse}}]{FraMusLupTou-JCP-15}% \BibitemOpen \bibfield {author} {\bibinfo {author} {\bibfnamefont {O.}~\bibnamefont {Franck}}, \bibinfo {author} {\bibfnamefont {B.}~\bibnamefont {Mussard}}, \bibinfo {author} {\bibfnamefont {E.}~\bibnamefont {Luppi}}, \ and\ \bibinfo {author} {\bibfnamefont {J.}~\bibnamefont {Toulouse}},\ }\href@noop {} {\bibfield {journal} {\bibinfo {journal} {J. Chem. Phys.}\ }\textbf {\bibinfo {volume} {142}},\ \bibinfo {pages} {074107} (\bibinfo {year} {2015})}\BibitemShut {NoStop}% \bibitem [{\citenamefont {Perdew}\ \emph {et~al.}(1996{\natexlab{a}})\citenamefont {Perdew}, \citenamefont {Burke},\ and\ \citenamefont {Ernzerhof}}]{PerBurErn-PRL-96}% \BibitemOpen \bibfield {author} {\bibinfo {author} {\bibfnamefont {J.~P.}\ \bibnamefont {Perdew}}, \bibinfo {author} {\bibfnamefont {K.}~\bibnamefont {Burke}}, \ and\ \bibinfo {author} {\bibfnamefont {M.}~\bibnamefont {Ernzerhof}},\ }\href@noop {} {\bibfield {journal} {\bibinfo {journal} {Phys. Rev. Lett.}\ }\textbf {\bibinfo {volume} {77}},\ \bibinfo {pages} {3865} (\bibinfo {year} {1996}{\natexlab{a}})}\BibitemShut {NoStop}% \bibitem [{\citenamefont {Goll}\ \emph {et~al.}(2006)\citenamefont {Goll}, \citenamefont {Werner}, \citenamefont {Stoll}, \citenamefont {Leininger}, \citenamefont {Gori-Giorgi},\ and\ \citenamefont {Savin}}]{GolWerStoLeiGorSav-CP-06}% \BibitemOpen \bibfield {author} {\bibinfo {author} {\bibfnamefont {E.}~\bibnamefont {Goll}}, \bibinfo {author} {\bibfnamefont {H.-J.}\ \bibnamefont {Werner}}, \bibinfo {author} {\bibfnamefont {H.}~\bibnamefont {Stoll}}, \bibinfo {author} {\bibfnamefont {T.}~\bibnamefont {Leininger}}, \bibinfo {author} {\bibfnamefont {P.}~\bibnamefont {Gori-Giorgi}}, \ and\ \bibinfo {author} {\bibfnamefont {A.}~\bibnamefont {Savin}},\ }\href@noop {} {\bibfield {journal} {\bibinfo {journal} {Chem. Phys.}\ }\textbf {\bibinfo {volume} {329}},\ \bibinfo {pages} {276} (\bibinfo {year} {2006})}\BibitemShut {NoStop}% \bibitem [{\citenamefont {Toulouse}\ \emph {et~al.}(2005)\citenamefont {Toulouse}, \citenamefont {Colonna},\ and\ \citenamefont {Savin}}]{TouColSav-JCP-05}% \BibitemOpen \bibfield {author} {\bibinfo {author} {\bibfnamefont {J.}~\bibnamefont {Toulouse}}, \bibinfo {author} {\bibfnamefont {F.}~\bibnamefont {Colonna}}, \ and\ \bibinfo {author} {\bibfnamefont {A.}~\bibnamefont {Savin}},\ }\href@noop {} {\bibfield {journal} {\bibinfo {journal} {J. Chem. Phys.}\ }\textbf {\bibinfo {volume} {122}},\ \bibinfo {pages} {014110} (\bibinfo {year} {2005})}\BibitemShut {NoStop}% \bibitem [{\citenamefont {Goll}\ \emph {et~al.}(2005)\citenamefont {Goll}, \citenamefont {Werner},\ and\ \citenamefont {Stoll}}]{GolWerSto-PCCP-05}% \BibitemOpen \bibfield {author} {\bibinfo {author} {\bibfnamefont {E.}~\bibnamefont {Goll}}, \bibinfo {author} {\bibfnamefont {H.-J.}\ \bibnamefont {Werner}}, \ and\ \bibinfo {author} {\bibfnamefont {H.}~\bibnamefont {Stoll}},\ }\href@noop {} {\bibfield {journal} {\bibinfo {journal} {Phys. Chem. Chem. Phys.}\ }\textbf {\bibinfo {volume} {7}},\ \bibinfo {pages} {3917} (\bibinfo {year} {2005})}\BibitemShut {NoStop}% \bibitem [{\citenamefont {Hohenberg}\ and\ \citenamefont {Kohn}(1964)}]{Hohenberg1964}% \BibitemOpen \bibfield {author} {\bibinfo {author} {\bibfnamefont {P.}~\bibnamefont {Hohenberg}}\ and\ \bibinfo {author} {\bibfnamefont {W.}~\bibnamefont {Kohn}},\ }\href {\doibase 10.1103/PhysRevB.7.1912} {\bibfield {journal} {\bibinfo {journal} {Phys. Rev.}\ }\textbf {\bibinfo {volume} {136}},\ \bibinfo {pages} {B864} (\bibinfo {year} {1964})},\ \Eprint {http://arxiv.org/abs/1108.5632} {arXiv:1108.5632} \BibitemShut {NoStop}% \bibitem [{\citenamefont {Kohn}\ and\ \citenamefont {Sham}(1965{\natexlab{a}})}]{kohn1965physrev}% \BibitemOpen \bibfield {author} {\bibinfo {author} {\bibfnamefont {W.}~\bibnamefont {Kohn}}\ and\ \bibinfo {author} {\bibfnamefont {L.~J.}\ \bibnamefont {Sham}},\ }\href@noop {} {\bibfield {journal} {\bibinfo {journal} {Physical Review}\ }\textbf {\bibinfo {volume} {140}},\ \bibinfo {pages} {A1133} (\bibinfo {year} {1965}{\natexlab{a}})}\BibitemShut {NoStop}% \bibitem [{\citenamefont {Sun}\ \emph {et~al.}(2017)\citenamefont {Sun}, \citenamefont {Berkelbach}, \citenamefont {Blunt}, \citenamefont {Booth}, \citenamefont {Guo}, \citenamefont {Li}, \citenamefont {Liu}, \citenamefont {McClain}, \citenamefont {Sayfutyarova}, \citenamefont {Sharma}, \citenamefont {Wouters},\ and\ \citenamefont {Chan}}]{PYSCF}% \BibitemOpen \bibfield {author} {\bibinfo {author} {\bibfnamefont {Q.}~\bibnamefont {Sun}}, \bibinfo {author} {\bibfnamefont {T.~C.}\ \bibnamefont {Berkelbach}}, \bibinfo {author} {\bibfnamefont {N.~S.}\ \bibnamefont {Blunt}}, \bibinfo {author} {\bibfnamefont {G.~H.}\ \bibnamefont {Booth}}, \bibinfo {author} {\bibfnamefont {S.}~\bibnamefont {Guo}}, \bibinfo {author} {\bibfnamefont {Z.}~\bibnamefont {Li}}, \bibinfo {author} {\bibfnamefont {J.}~\bibnamefont {Liu}}, \bibinfo {author} {\bibfnamefont {J.~D.}\ \bibnamefont {McClain}}, \bibinfo {author} {\bibfnamefont {E.~R.}\ \bibnamefont {Sayfutyarova}}, \bibinfo {author} {\bibfnamefont {S.}~\bibnamefont {Sharma}}, \bibinfo {author} {\bibfnamefont {S.}~\bibnamefont {Wouters}}, \ and\ \bibinfo {author} {\bibfnamefont {G.~K.}\ \bibnamefont {Chan}},\ }\href {\doibase 10.1002/wcms.1340} {\enquote {\bibinfo {title} {Pyscf: the python‐based simulations of chemistry framework},}\ } (\bibinfo {year} {2017}),\ \Eprint {http://arxiv.org/abs/https://onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.1340} {https://onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.1340} \BibitemShut {NoStop}% \bibitem [{\citenamefont {Kohn}\ and\ \citenamefont {Sham}(1965{\natexlab{b}})}]{Kohn1965}% \BibitemOpen \bibfield {author} {\bibinfo {author} {\bibfnamefont {W.}~\bibnamefont {Kohn}}\ and\ \bibinfo {author} {\bibfnamefont {L.~J.}\ \bibnamefont {Sham}},\ }\href {\doibase 10.1103/PhysRev.140.A1133} {\bibfield {journal} {\bibinfo {journal} {Physical Review}\ }\textbf {\bibinfo {volume} {140}},\ \bibinfo {pages} {A1133} (\bibinfo {year} {1965}{\natexlab{b}})}\BibitemShut {NoStop}% \bibitem [{\citenamefont {Perdew}\ \emph {et~al.}(1996{\natexlab{b}})\citenamefont {Perdew}, \citenamefont {Burke},\ and\ \citenamefont {Ernzerhof}}]{PBE}% \BibitemOpen \bibfield {author} {\bibinfo {author} {\bibfnamefont {J.~P.}\ \bibnamefont {Perdew}}, \bibinfo {author} {\bibfnamefont {K.}~\bibnamefont {Burke}}, \ and\ \bibinfo {author} {\bibfnamefont {M.}~\bibnamefont {Ernzerhof}},\ }\href {\doibase 10.1103/PhysRevLett.77.3865} {\bibfield {journal} {\bibinfo {journal} {Phys. Rev. Lett.}\ }\textbf {\bibinfo {volume} {77}},\ \bibinfo {pages} {3865} (\bibinfo {year} {1996}{\natexlab{b}})}\BibitemShut {NoStop}% \bibitem [{\citenamefont {Becke}(1993)}]{B3LYP1}% \BibitemOpen \bibfield {author} {\bibinfo {author} {\bibfnamefont {A.~D.}\ \bibnamefont {Becke}},\ }\href {\doibase 10.1063/1.464913} {\bibfield {journal} {\bibinfo {journal} {The Journal of Chemical Physics}\ }\textbf {\bibinfo {volume} {98}},\ \bibinfo {pages} {5648} (\bibinfo {year} {1993})},\ \Eprint {http://arxiv.org/abs/https://doi.org/10.1063/1.464913} {https://doi.org/10.1063/1.464913} \BibitemShut {NoStop}% \bibitem [{\citenamefont {Lee}\ \emph {et~al.}(1988)\citenamefont {Lee}, \citenamefont {Yang},\ and\ \citenamefont {Parr}}]{B3LYP2}% \BibitemOpen \bibfield {author} {\bibinfo {author} {\bibfnamefont {C.}~\bibnamefont {Lee}}, \bibinfo {author} {\bibfnamefont {W.}~\bibnamefont {Yang}}, \ and\ \bibinfo {author} {\bibfnamefont {R.~G.}\ \bibnamefont {Parr}},\ }\href {\doibase 10.1103/PhysRevB.37.785} {\bibfield {journal} {\bibinfo {journal} {Phys. Rev. B}\ }\textbf {\bibinfo {volume} {37}},\ \bibinfo {pages} {785} (\bibinfo {year} {1988})}\BibitemShut {NoStop}% \bibitem [{\citenamefont {Vosko}\ \emph {et~al.}(1980)\citenamefont {Vosko}, \citenamefont {Wilk},\ and\ \citenamefont {Nusair}}]{B3LYP3}% \BibitemOpen \bibfield {author} {\bibinfo {author} {\bibfnamefont {S.~H.}\ \bibnamefont {Vosko}}, \bibinfo {author} {\bibfnamefont {L.}~\bibnamefont {Wilk}}, \ and\ \bibinfo {author} {\bibfnamefont {M.}~\bibnamefont {Nusair}},\ }\href {\doibase 10.1139/p80-159} {\bibfield {journal} {\bibinfo {journal} {Canadian Journal of Physics}\ }\textbf {\bibinfo {volume} {58}},\ \bibinfo {pages} {1200} (\bibinfo {year} {1980})},\ \Eprint {http://arxiv.org/abs/https://doi.org/10.1139/p80-159} {https://doi.org/10.1139/p80-159} \BibitemShut {NoStop}% \bibitem [{\citenamefont {Stephens}\ \emph {et~al.}(1994)\citenamefont {Stephens}, \citenamefont {Devlin}, \citenamefont {Chabalowski},\ and\ \citenamefont {Frisch}}]{B3LYP4}% \BibitemOpen \bibfield {author} {\bibinfo {author} {\bibfnamefont {P.~J.}\ \bibnamefont {Stephens}}, \bibinfo {author} {\bibfnamefont {F.~J.}\ \bibnamefont {Devlin}}, \bibinfo {author} {\bibfnamefont {C.~F.}\ \bibnamefont {Chabalowski}}, \ and\ \bibinfo {author} {\bibfnamefont {M.~J.}\ \bibnamefont {Frisch}},\ }\href {\doibase 10.1021/j100096a001} {\bibfield {journal} {\bibinfo {journal} {The Journal of Physical Chemistry}\ }\textbf {\bibinfo {volume} {98}},\ \bibinfo {pages} {11623} (\bibinfo {year} {1994})},\ \Eprint {http://arxiv.org/abs/https://doi.org/10.1021/j100096a001} {https://doi.org/10.1021/j100096a001} \BibitemShut {NoStop}% \bibitem [{\citenamefont {Adamo}\ and\ \citenamefont {Barone}(1999)}]{adamo1999jchemphys}% \BibitemOpen \bibfield {author} {\bibinfo {author} {\bibfnamefont {C.}~\bibnamefont {Adamo}}\ and\ \bibinfo {author} {\bibfnamefont {V.}~\bibnamefont {Barone}},\ }\href@noop {} {\bibfield {journal} {\bibinfo {journal} {The Journal of Chemical Physics}\ }\textbf {\bibinfo {volume} {110}},\ \bibinfo {pages} {6158} (\bibinfo {year} {1999})}\BibitemShut {NoStop}% \bibitem [{\citenamefont {Zhang}\ and\ \citenamefont {Yang}(1998)}]{PhysRevLett.80.890}% \BibitemOpen \bibfield {author} {\bibinfo {author} {\bibfnamefont {Y.}~\bibnamefont {Zhang}}\ and\ \bibinfo {author} {\bibfnamefont {W.}~\bibnamefont {Yang}},\ }\href {\doibase 10.1103/PhysRevLett.80.890} {\bibfield {journal} {\bibinfo {journal} {Phys. Rev. Lett.}\ }\textbf {\bibinfo {volume} {80}},\ \bibinfo {pages} {890} (\bibinfo {year} {1998})}\BibitemShut {NoStop}% \bibitem [{\citenamefont {Zhao}\ and\ \citenamefont {Truhlar}(2006)}]{M06-L}% \BibitemOpen \bibfield {author} {\bibinfo {author} {\bibfnamefont {Y.}~\bibnamefont {Zhao}}\ and\ \bibinfo {author} {\bibfnamefont {D.~G.}\ \bibnamefont {Truhlar}},\ }\href {\doibase 10.1063/1.2370993} {\bibfield {journal} {\bibinfo {journal} {The Journal of Chemical Physics}\ }\textbf {\bibinfo {volume} {125}},\ \bibinfo {pages} {194101} (\bibinfo {year} {2006})},\ \Eprint {http://arxiv.org/abs/https://doi.org/10.1063/1.2370993} {https://doi.org/10.1063/1.2370993} \BibitemShut {NoStop}% \bibitem [{\citenamefont {Bender}\ and\ \citenamefont {Davidson}(1969)}]{Bender69}% \BibitemOpen \bibfield {author} {\bibinfo {author} {\bibfnamefont {C.~F.}\ \bibnamefont {Bender}}\ and\ \bibinfo {author} {\bibfnamefont {E.~R.}\ \bibnamefont {Davidson}},\ }\href {\doibase 10.1103/PhysRev.183.23} {\bibfield {journal} {\bibinfo {journal} {Phys. Rev.}\ }\textbf {\bibinfo {volume} {183}},\ \bibinfo {pages} {23} (\bibinfo {year} {1969})}\BibitemShut {NoStop}% \bibitem [{\citenamefont {Whitten}\ and\ \citenamefont {Hackmeyer}(1969)}]{Whitten69}% \BibitemOpen \bibfield {author} {\bibinfo {author} {\bibfnamefont {J.~L.}\ \bibnamefont {Whitten}}\ and\ \bibinfo {author} {\bibfnamefont {M.}~\bibnamefont {Hackmeyer}},\ }\href {\doibase 10.1063/1.1671985} {\bibfield {journal} {\bibinfo {journal} {The Journal of Chemical Physics}\ }\textbf {\bibinfo {volume} {51}},\ \bibinfo {pages} {5584} (\bibinfo {year} {1969})},\ \Eprint {http://arxiv.org/abs/https://doi.org/10.1063/1.1671985} {https://doi.org/10.1063/1.1671985} \BibitemShut {NoStop}% \bibitem [{\citenamefont {Huron}\ \emph {et~al.}(1973)\citenamefont {Huron}, \citenamefont {Malrieu},\ and\ \citenamefont {Rancurel}}]{Huron73}% \BibitemOpen \bibfield {author} {\bibinfo {author} {\bibfnamefont {B.}~\bibnamefont {Huron}}, \bibinfo {author} {\bibfnamefont {J.~P.}\ \bibnamefont {Malrieu}}, \ and\ \bibinfo {author} {\bibfnamefont {P.}~\bibnamefont {Rancurel}},\ }\href {\doibase 10.1063/1.1679199} {\bibfield {journal} {\bibinfo {journal} {The Journal of Chemical Physics}\ }\textbf {\bibinfo {volume} {58}},\ \bibinfo {pages} {5745} (\bibinfo {year} {1973})},\ \Eprint {http://arxiv.org/abs/https://doi.org/10.1063/1.1679199} {https://doi.org/10.1063/1.1679199} \BibitemShut {NoStop}% \bibitem [{\citenamefont {Buenker}\ \emph {et~al.}(1978)\citenamefont {Buenker}, \citenamefont {Peyerimhoff},\ and\ \citenamefont {Butscher}}]{Buenker78}% \BibitemOpen \bibfield {author} {\bibinfo {author} {\bibfnamefont {R.~J.}\ \bibnamefont {Buenker}}, \bibinfo {author} {\bibfnamefont {S.~D.}\ \bibnamefont {Peyerimhoff}}, \ and\ \bibinfo {author} {\bibfnamefont {W.}~\bibnamefont {Butscher}},\ }\href {\doibase 10.1080/00268977800100581} {\bibfield {journal} {\bibinfo {journal} {Molecular Physics}\ }\textbf {\bibinfo {volume} {35}},\ \bibinfo {pages} {771} (\bibinfo {year} {1978})},\ \Eprint {http://arxiv.org/abs/https://doi.org/10.1080/00268977800100581} {https://doi.org/10.1080/00268977800100581} \BibitemShut {NoStop}% \bibitem [{\citenamefont {Evangelisti}\ \emph {et~al.}(1983)\citenamefont {Evangelisti}, \citenamefont {Daudey},\ and\ \citenamefont {Malrieu}}]{EVANGELISTI1983}% \BibitemOpen \bibfield {author} {\bibinfo {author} {\bibfnamefont {S.}~\bibnamefont {Evangelisti}}, \bibinfo {author} {\bibfnamefont {J.-P.}\ \bibnamefont {Daudey}}, \ and\ \bibinfo {author} {\bibfnamefont {J.-P.}\ \bibnamefont {Malrieu}},\ }\href {\doibase https://doi.org/10.1016/0301-0104(83)85011-3} {\bibfield {journal} {\bibinfo {journal} {Chemical Physics}\ }\textbf {\bibinfo {volume} {75}},\ \bibinfo {pages} {91 } (\bibinfo {year} {1983})}\BibitemShut {NoStop}% \bibitem [{\citenamefont {Cimiraglia}(1985)}]{Cimiraglia1985}% \BibitemOpen \bibfield {author} {\bibinfo {author} {\bibfnamefont {R.}~\bibnamefont {Cimiraglia}},\ }\href {\doibase 10.1063/1.449362} {\bibfield {journal} {\bibinfo {journal} {The Journal of Chemical Physics}\ }\textbf {\bibinfo {volume} {83}},\ \bibinfo {pages} {1746} (\bibinfo {year} {1985})},\ \Eprint {http://arxiv.org/abs/https://doi.org/10.1063/1.449362} {https://doi.org/10.1063/1.449362} \BibitemShut {NoStop}% \bibitem [{\citenamefont {Chirlian}\ and\ \citenamefont {Francl}(1987)}]{Chirlian1987}% \BibitemOpen \bibfield {author} {\bibinfo {author} {\bibfnamefont {L.~E.}\ \bibnamefont {Chirlian}}\ and\ \bibinfo {author} {\bibfnamefont {M.~M.}\ \bibnamefont {Francl}},\ }\href {\doibase 10.1002/jcc.540080616} {\bibfield {journal} {\bibinfo {journal} {Journal of Computational Chemistry}\ }\textbf {\bibinfo {volume} {8}},\ \bibinfo {pages} {894} (\bibinfo {year} {1987})},\ \Eprint {http://arxiv.org/abs/https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.540080616} {https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.540080616} \BibitemShut {NoStop}% \bibitem [{\citenamefont {Giner}\ \emph {et~al.}(2013)\citenamefont {Giner}, \citenamefont {Scemama},\ and\ \citenamefont {Caffarel}}]{Giner2013}% \BibitemOpen \bibfield {author} {\bibinfo {author} {\bibfnamefont {E.}~\bibnamefont {Giner}}, \bibinfo {author} {\bibfnamefont {A.}~\bibnamefont {Scemama}}, \ and\ \bibinfo {author} {\bibfnamefont {M.}~\bibnamefont {Caffarel}},\ }\href {\doibase 10.1139/cjc-2013-0017} {\bibfield {journal} {\bibinfo {journal} {Canadian Journal of Chemistry}\ }\textbf {\bibinfo {volume} {91}},\ \bibinfo {pages} {879} (\bibinfo {year} {2013})},\ \Eprint {http://arxiv.org/abs/https://doi.org/10.1139/cjc-2013-0017} {https://doi.org/10.1139/cjc-2013-0017} \BibitemShut {NoStop}% \bibitem [{\citenamefont {Caffarel}\ \emph {et~al.}(2014)\citenamefont {Caffarel}, \citenamefont {Giner}, \citenamefont {Scemama},\ and\ \citenamefont {Ramírez-Solís}}]{Caffarel2014}% \BibitemOpen \bibfield {author} {\bibinfo {author} {\bibfnamefont {M.}~\bibnamefont {Caffarel}}, \bibinfo {author} {\bibfnamefont {E.}~\bibnamefont {Giner}}, \bibinfo {author} {\bibfnamefont {A.}~\bibnamefont {Scemama}}, \ and\ \bibinfo {author} {\bibfnamefont {A.}~\bibnamefont {Ramírez-Solís}},\ }\href {\doibase 10.1021/ct5004252} {\bibfield {journal} {\bibinfo {journal} {Journal of Chemical Theory and Computation}\ }\textbf {\bibinfo {volume} {10}},\ \bibinfo {pages} {5286} (\bibinfo {year} {2014})},\ \bibinfo {note} {pMID: 26583212},\ \Eprint {http://arxiv.org/abs/https://doi.org/10.1021/ct5004252} {https://doi.org/10.1021/ct5004252} \BibitemShut {NoStop}% \bibitem [{\citenamefont {Caffarel}\ \emph {et~al.}(2016{\natexlab{a}})\citenamefont {Caffarel}, \citenamefont {Applencourt}, \citenamefont {Giner},\ and\ \citenamefont {Scemama}}]{Caffarel16}% \BibitemOpen \bibfield {author} {\bibinfo {author} {\bibfnamefont {M.}~\bibnamefont {Caffarel}}, \bibinfo {author} {\bibfnamefont {T.}~\bibnamefont {Applencourt}}, \bibinfo {author} {\bibfnamefont {E.}~\bibnamefont {Giner}}, \ and\ \bibinfo {author} {\bibfnamefont {A.}~\bibnamefont {Scemama}},\ }\href {http://scitation.aip.org/content/aip/journal/jcp/144/15/10.1063/1.4947093} {\bibfield {journal} {\bibinfo {journal} {J. Chem. Phys.}\ }\textbf {\bibinfo {volume} {144}},\ \bibinfo {eid} {151103} (\bibinfo {year} {2016}{\natexlab{a}})}\BibitemShut {NoStop}% \bibitem [{\citenamefont {Garniron}\ \emph {et~al.}(2019)\citenamefont {Garniron}, \citenamefont {Gasperich}, \citenamefont {Applencourt}, \citenamefont {Benali}, \citenamefont {Fert{\'e}}, \citenamefont {Paquier}, \citenamefont {Pradines}, \citenamefont {Assaraf}, \citenamefont {Reinhardt}, \citenamefont {Toulouse}, \citenamefont {Barbaresco}, \citenamefont {Renon}, \citenamefont {David}, \citenamefont {Malrieu}, \citenamefont {V{\'e}ril}, \citenamefont {Caffarel}, \citenamefont {Loos}, \citenamefont {Giner},\ and\ \citenamefont {Scemama}}]{QP2}% \BibitemOpen \bibfield {author} {\bibinfo {author} {\bibfnamefont {Y.}~\bibnamefont {Garniron}}, \bibinfo {author} {\bibfnamefont {K.}~\bibnamefont {Gasperich}}, \bibinfo {author} {\bibfnamefont {T.}~\bibnamefont {Applencourt}}, \bibinfo {author} {\bibfnamefont {A.}~\bibnamefont {Benali}}, \bibinfo {author} {\bibfnamefont {A.}~\bibnamefont {Fert{\'e}}}, \bibinfo {author} {\bibfnamefont {J.}~\bibnamefont {Paquier}}, \bibinfo {author} {\bibfnamefont {B.}~\bibnamefont {Pradines}}, \bibinfo {author} {\bibfnamefont {R.}~\bibnamefont {Assaraf}}, \bibinfo {author} {\bibfnamefont {P.}~\bibnamefont {Reinhardt}}, \bibinfo {author} {\bibfnamefont {J.}~\bibnamefont {Toulouse}}, \bibinfo {author} {\bibfnamefont {P.}~\bibnamefont {Barbaresco}}, \bibinfo {author} {\bibfnamefont {N.}~\bibnamefont {Renon}}, \bibinfo {author} {\bibfnamefont {G.}~\bibnamefont {David}}, \bibinfo {author} {\bibfnamefont {J.~P.}\ \bibnamefont {Malrieu}}, \bibinfo {author} {\bibfnamefont {M.}~\bibnamefont {V{\'e}ril}}, \bibinfo {author} {\bibfnamefont {M.}~\bibnamefont {Caffarel}}, \bibinfo {author} {\bibfnamefont {P.~F.}\ \bibnamefont {Loos}}, \bibinfo {author} {\bibfnamefont {E.}~\bibnamefont {Giner}}, \ and\ \bibinfo {author} {\bibfnamefont {A.}~\bibnamefont {Scemama}},\ }\href {\doibase 10.1021/acs.jctc.9b00176} {\bibfield {journal} {\bibinfo {journal} {J. Chem. Theory Comput.}\ }\textbf {\bibinfo {volume} {15}},\ \bibinfo {pages} {3591} (\bibinfo {year} {2019})}\BibitemShut {NoStop}% \bibitem [{\citenamefont {{Fert{\'e}}}\ \emph {et~al.}(2019)\citenamefont {{Fert{\'e}}}, \citenamefont {{Giner}},\ and\ \citenamefont {{Toulouse}}}]{2019JChPh.150h4103F}% \BibitemOpen \bibfield {author} {\bibinfo {author} {\bibfnamefont {A.}~\bibnamefont {{Fert{\'e}}}}, \bibinfo {author} {\bibfnamefont {E.}~\bibnamefont {{Giner}}}, \ and\ \bibinfo {author} {\bibfnamefont {J.}~\bibnamefont {{Toulouse}}},\ }\href {\doibase 10.1063/1.5082638} {\bibfield {journal} {\bibinfo {journal} {\jcp}\ }\textbf {\bibinfo {volume} {150}},\ \bibinfo {eid} {084103} (\bibinfo {year} {2019})},\ \Eprint {http://arxiv.org/abs/1901.08321} {arXiv:1901.08321 [physics.chem-ph]} \BibitemShut {NoStop}% \bibitem [{\citenamefont {Kim}\ \emph {et~al.}(2018)\citenamefont {Kim}, \citenamefont {Baczewski}, \citenamefont {Beaudet}, \citenamefont {Benali}, \citenamefont {Bennett}, \citenamefont {Berrill}, \citenamefont {Blunt}, \citenamefont {Borda}, \citenamefont {Casula}, \citenamefont {Ceperley}, \citenamefont {Chiesa}, \citenamefont {Clark}, \citenamefont {Clay}, \citenamefont {Delaney}, \citenamefont {Dewing}, \citenamefont {Esler}, \citenamefont {Hao}, \citenamefont {Heinonen}, \citenamefont {Kent}, \citenamefont {Krogel}, \citenamefont {Kylänpää}, \citenamefont {Li}, \citenamefont {Lopez}, \citenamefont {Luo}, \citenamefont {Malone}, \citenamefont {Martin}, \citenamefont {Mathuriya}, \citenamefont {McMinis}, \citenamefont {Melton}, \citenamefont {Mitas}, \citenamefont {Morales}, \citenamefont {Neuscamman}, \citenamefont {Parker}, \citenamefont {Flores}, \citenamefont {Romero}, \citenamefont {Rubenstein}, \citenamefont {Shea}, \citenamefont {Shin}, \citenamefont {Shulenburger}, \citenamefont {Tillack}, \citenamefont {Townsend}, \citenamefont {Tubman}, \citenamefont {Goetz}, \citenamefont {Vincent}, \citenamefont {Yang}, \citenamefont {Yang}, \citenamefont {Zhang},\ and\ \citenamefont {Zhao}}]{Kim_2018}% \BibitemOpen \bibfield {author} {\bibinfo {author} {\bibfnamefont {J.}~\bibnamefont {Kim}}, \bibinfo {author} {\bibfnamefont {A.~D.}\ \bibnamefont {Baczewski}}, \bibinfo {author} {\bibfnamefont {T.~D.}\ \bibnamefont {Beaudet}}, \bibinfo {author} {\bibfnamefont {A.}~\bibnamefont {Benali}}, \bibinfo {author} {\bibfnamefont {M.~C.}\ \bibnamefont {Bennett}}, \bibinfo {author} {\bibfnamefont {M.~A.}\ \bibnamefont {Berrill}}, \bibinfo {author} {\bibfnamefont {N.~S.}\ \bibnamefont {Blunt}}, \bibinfo {author} {\bibfnamefont {E.~J.~L.}\ \bibnamefont {Borda}}, \bibinfo {author} {\bibfnamefont {M.}~\bibnamefont {Casula}}, \bibinfo {author} {\bibfnamefont {D.~M.}\ \bibnamefont {Ceperley}}, \bibinfo {author} {\bibfnamefont {S.}~\bibnamefont {Chiesa}}, \bibinfo {author} {\bibfnamefont {B.~K.}\ \bibnamefont {Clark}}, \bibinfo {author} {\bibfnamefont {R.~C.}\ \bibnamefont {Clay}}, \bibinfo {author} {\bibfnamefont {K.~T.}\ \bibnamefont {Delaney}}, \bibinfo {author} {\bibfnamefont {M.}~\bibnamefont {Dewing}}, \bibinfo {author} {\bibfnamefont {K.~P.}\ \bibnamefont {Esler}}, \bibinfo {author} {\bibfnamefont {H.}~\bibnamefont {Hao}}, \bibinfo {author} {\bibfnamefont {O.}~\bibnamefont {Heinonen}}, \bibinfo {author} {\bibfnamefont {P.~R.~C.}\ \bibnamefont {Kent}}, \bibinfo {author} {\bibfnamefont {J.~T.}\ \bibnamefont {Krogel}}, \bibinfo {author} {\bibfnamefont {I.}~\bibnamefont {Kylänpää}}, \bibinfo {author} {\bibfnamefont {Y.~W.}\ \bibnamefont {Li}}, \bibinfo {author} {\bibfnamefont {M.~G.}\ \bibnamefont {Lopez}}, \bibinfo {author} {\bibfnamefont {Y.}~\bibnamefont {Luo}}, \bibinfo {author} {\bibfnamefont {F.~D.}\ \bibnamefont {Malone}}, \bibinfo {author} {\bibfnamefont {R.~M.}\ \bibnamefont {Martin}}, \bibinfo {author} {\bibfnamefont {A.}~\bibnamefont {Mathuriya}}, \bibinfo {author} {\bibfnamefont {J.}~\bibnamefont {McMinis}}, \bibinfo {author} {\bibfnamefont {C.~A.}\ \bibnamefont {Melton}}, \bibinfo {author} {\bibfnamefont {L.}~\bibnamefont {Mitas}}, \bibinfo {author} {\bibfnamefont {M.~A.}\ \bibnamefont {Morales}}, \bibinfo {author} {\bibfnamefont {E.}~\bibnamefont {Neuscamman}}, \bibinfo {author} {\bibfnamefont {W.~D.}\ \bibnamefont {Parker}}, \bibinfo {author} {\bibfnamefont {S.~D.~P.}\ \bibnamefont {Flores}}, \bibinfo {author} {\bibfnamefont {N.~A.}\ \bibnamefont {Romero}}, \bibinfo {author} {\bibfnamefont {B.~M.}\ \bibnamefont {Rubenstein}}, \bibinfo {author} {\bibfnamefont {J.~A.~R.}\ \bibnamefont {Shea}}, \bibinfo {author} {\bibfnamefont {H.}~\bibnamefont {Shin}}, \bibinfo {author} {\bibfnamefont {L.}~\bibnamefont {Shulenburger}}, \bibinfo {author} {\bibfnamefont {A.~F.}\ \bibnamefont {Tillack}}, \bibinfo {author} {\bibfnamefont {J.~P.}\ \bibnamefont {Townsend}}, \bibinfo {author} {\bibfnamefont {N.~M.}\ \bibnamefont {Tubman}}, \bibinfo {author} {\bibfnamefont {B.~V.~D.}\ \bibnamefont {Goetz}}, \bibinfo {author} {\bibfnamefont {J.~E.}\ \bibnamefont {Vincent}}, \bibinfo {author} {\bibfnamefont {D.~C.}\ \bibnamefont {Yang}}, \bibinfo {author} {\bibfnamefont {Y.}~\bibnamefont {Yang}}, \bibinfo {author} {\bibfnamefont {S.}~\bibnamefont {Zhang}}, \ and\ \bibinfo {author} {\bibfnamefont {L.}~\bibnamefont {Zhao}},\ }\href {\doibase 10.1088/1361-648x/aab9c3} {\bibfield {journal} {\bibinfo {journal} {Journal of Physics: Condensed Matter}\ }\textbf {\bibinfo {volume} {30}},\ \bibinfo {pages} {195901} (\bibinfo {year} {2018})}\BibitemShut {NoStop}% \bibitem [{\citenamefont {Caffarel}\ \emph {et~al.}(2016{\natexlab{b}})\citenamefont {Caffarel}, \citenamefont {Applencourt}, \citenamefont {Giner},\ and\ \citenamefont {Scemama}}]{Caffarel2016}% \BibitemOpen \bibfield {author} {\bibinfo {author} {\bibfnamefont {M.}~\bibnamefont {Caffarel}}, \bibinfo {author} {\bibfnamefont {T.}~\bibnamefont {Applencourt}}, \bibinfo {author} {\bibfnamefont {E.}~\bibnamefont {Giner}}, \ and\ \bibinfo {author} {\bibfnamefont {A.}~\bibnamefont {Scemama}},\ }\href {\doibase 10.1063/1.4947093} {\bibfield {journal} {\bibinfo {journal} {The Journal of Chemical Physics}\ }\textbf {\bibinfo {volume} {144}},\ \bibinfo {pages} {151103} (\bibinfo {year} {2016}{\natexlab{b}})},\ \Eprint {http://arxiv.org/abs/https://doi.org/10.1063/1.4947093} {https://doi.org/10.1063/1.4947093} \BibitemShut {NoStop}% \bibitem [{\citenamefont {Scemama}\ \emph {et~al.}(2018)\citenamefont {Scemama}, \citenamefont {Benali}, \citenamefont {Jacquemin}, \citenamefont {Caffarel},\ and\ \citenamefont {Loos}}]{H2O-exci}% \BibitemOpen \bibfield {author} {\bibinfo {author} {\bibfnamefont {A.}~\bibnamefont {Scemama}}, \bibinfo {author} {\bibfnamefont {A.}~\bibnamefont {Benali}}, \bibinfo {author} {\bibfnamefont {D.}~\bibnamefont {Jacquemin}}, \bibinfo {author} {\bibfnamefont {M.}~\bibnamefont {Caffarel}}, \ and\ \bibinfo {author} {\bibfnamefont {P.-F.}\ \bibnamefont {Loos}},\ }\href {\doibase 10.1063/1.5041327} {\bibfield {journal} {\bibinfo {journal} {The Journal of Chemical Physics}\ }\textbf {\bibinfo {volume} {149}},\ \bibinfo {pages} {034108} (\bibinfo {year} {2018})},\ \Eprint {http://arxiv.org/abs/https://doi.org/10.1063/1.5041327} {https://doi.org/10.1063/1.5041327} \BibitemShut {NoStop}% \bibitem [{\citenamefont {{Scemama}}\ \emph {et~al.}(2019)\citenamefont {{Scemama}}, \citenamefont {{Caffarel}}, \citenamefont {{Benali}}, \citenamefont {{Jacquemin}},\ and\ \citenamefont {{Loos}}}]{H2O-exci-PP}% \BibitemOpen \bibfield {author} {\bibinfo {author} {\bibfnamefont {A.}~\bibnamefont {{Scemama}}}, \bibinfo {author} {\bibfnamefont {M.}~\bibnamefont {{Caffarel}}}, \bibinfo {author} {\bibfnamefont {A.}~\bibnamefont {{Benali}}}, \bibinfo {author} {\bibfnamefont {D.}~\bibnamefont {{Jacquemin}}}, \ and\ \bibinfo {author} {\bibfnamefont {P.-F.}\ \bibnamefont {{Loos}}},\ }\href@noop {} {\bibfield {journal} {\bibinfo {journal} {arXiv e-prints}\ ,\ \bibinfo {eid} {arXiv:1904.00678}} (\bibinfo {year} {2019})},\ \Eprint {http://arxiv.org/abs/1904.00678} {arXiv:1904.00678 [physics.chem-ph]} \BibitemShut {NoStop}% \end{thebibliography}%