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\bibitem [{\citenamefont {Leininger}\ \emph {et~al.}(1997)\citenamefont
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\bibitem [{\citenamefont {Toulouse}\ \emph
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\bibitem [{\citenamefont {Toulouse}\ \emph
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\bibitem [{\citenamefont {\'Angy\'an}\ \emph {et~al.}(2005)\citenamefont
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\bibitem [{\citenamefont {Goll}\ \emph {et~al.}(2005)\citenamefont {Goll},
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\bibitem [{\citenamefont {Paziani}\ \emph {et~al.}(2006)\citenamefont
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\bibitem [{\citenamefont {Fromager}\ \emph {et~al.}(2007)\citenamefont
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\bibitem [{\citenamefont {Toulouse}\ \emph {et~al.}(2009)\citenamefont
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\bibitem [{\citenamefont {Janesko}\ \emph {et~al.}(2009)\citenamefont
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\bibitem [{\citenamefont {Toulouse}\ \emph {et~al.}(2011)\citenamefont
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\bibitem [{\citenamefont {Mussard}\ \emph {et~al.}(2015)\citenamefont
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\bibitem [{\citenamefont {Hedeg{\aa}rd}\ \emph {et~al.}(2015)\citenamefont
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\bibitem [{\citenamefont {Fert{\'e}}\ \emph {et~al.}(2019)\citenamefont
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  \BibitemOpen
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\bibitem [{\citenamefont {Parr}\ and\ \citenamefont
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  \BibitemOpen
  \bibfield  {author} {\bibinfo {author} {\bibfnamefont {R.~G.}\ \bibnamefont
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\bibitem [{\citenamefont {Szabo}\ and\ \citenamefont
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  \BibitemOpen
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\bibitem [{\citenamefont {Kato}(1957)}]{Kat-CPAM-57}%
  \BibitemOpen
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\bibitem [{\citenamefont {Franck}\ \emph {et~al.}(2015)\citenamefont {Franck},
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  \BibitemOpen
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\bibitem [{\citenamefont {{Morgan III}}\ and\ \citenamefont
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  \BibitemOpen
  \bibfield  {author} {\bibinfo {author} {\bibfnamefont {J.~D.}\ \bibnamefont
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  {\bibinfo  {journal} {J. Phys. Chem.}\ }\textbf {\bibinfo {volume} {97}},\
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\bibitem [{\citenamefont {Kutzelnigg}\ and\ \citenamefont {{Morgan
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  \BibitemOpen
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\bibitem [{\citenamefont {Tew}(2008)}]{Tew-JCP-08}%
  \BibitemOpen
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\bibitem [{\citenamefont {Loos}\ and\ \citenamefont
  {Gill}(2010)}]{LooGil-MP-10}%
  \BibitemOpen
  \bibfield  {author} {\bibinfo {author} {\bibfnamefont {P.~F.}\ \bibnamefont
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  {NoStop}%
\bibitem [{\citenamefont {Loos}\ \emph {et~al.}(2015)\citenamefont {Loos},
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\bibitem [{\citenamefont {Toulouse}\ \emph {et~al.}(2005)\citenamefont
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  \BibitemOpen
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\bibitem [{\citenamefont {Hohenberg}\ and\ \citenamefont
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\bibitem [{\citenamefont {Kohn}\ and\ \citenamefont
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  \BibitemOpen
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\bibitem [{\citenamefont {Loos}\ and\ \citenamefont
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  \BibitemOpen
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\bibitem [{\citenamefont {Perdew}\ \emph {et~al.}(1996)\citenamefont {Perdew},
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  \BibitemOpen
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\bibitem [{\citenamefont {Giner}\ \emph {et~al.}(2013)\citenamefont {Giner},
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\bibitem [{\citenamefont {Holmes}\ \emph {et~al.}(2017)\citenamefont {Holmes},
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\bibitem [{\citenamefont {Loos}\ \emph
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  \BibitemOpen
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\bibitem [{\citenamefont {Sherrill}\ \emph {et~al.}(1998)\citenamefont
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  \BibitemOpen
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  {\bibinfo  {journal} {J. Chem. Phys.}\ }\textbf {\bibinfo {volume} {108}},\
  \bibinfo {pages} {1040} (\bibinfo {year} {1998})}\BibitemShut {NoStop}%
\bibitem [{\citenamefont {{H. F. Schaeffer III}}(1986)}]{Sch-Science-86}%
  \BibitemOpen
  \bibfield  {author} {\bibinfo {author} {\bibnamefont {{H. F. Schaeffer
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\bibitem [{\citenamefont {Bauschlicher}\ and\ \citenamefont
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  \BibitemOpen
  \bibfield  {author} {\bibinfo {author} {\bibfnamefont {C.~W.}\ \bibnamefont
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\bibitem [{\citenamefont {Jensen}\ and\ \citenamefont
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  \BibitemOpen
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  \bibinfo {pages} {1327} (\bibinfo {year} {1988})}\BibitemShut {NoStop}%
\bibitem [{\citenamefont {Sherrill}\ \emph {et~al.}(1997)\citenamefont
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  \BibitemOpen
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\bibitem [{\citenamefont {Abrams}\ and\ \citenamefont
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  \BibitemOpen
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\bibitem [{\citenamefont {Abrams}\ and\ \citenamefont
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  \BibitemOpen
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\bibitem [{\citenamefont {Zimmerman}\ \emph {et~al.}(2009)\citenamefont
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\bibitem [{\citenamefont {Gour}\ \emph {et~al.}(2010)\citenamefont {Gour},
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  \BibitemOpen
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\bibitem [{\citenamefont {Chien}\ \emph {et~al.}(2018)\citenamefont {Chien},
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\bibitem [{\citenamefont {Helgaker}\ \emph {et~al.}(2002)\citenamefont
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  \BibitemOpen
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\bibitem [{\citenamefont {Loos}\ \emph
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\bibitem [{\citenamefont {Loos}\ and\ \citenamefont
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  \BibitemOpen
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\bibitem [{\citenamefont {Cai}\ \emph {et~al.}(2000)\citenamefont {Cai},
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  \BibitemOpen
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\bibitem [{\citenamefont {Rubio}\ \emph {et~al.}(2008)\citenamefont {Rubio},
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  \BibitemOpen
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\bibitem [{\citenamefont {Li}\ and\ \citenamefont
  {Paldus}(2011)}]{LiPal-JCP-11}%
  \BibitemOpen
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\bibitem [{\citenamefont {Schwabe}\ and\ \citenamefont
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  \BibitemOpen
  \bibfield  {author} {\bibinfo {author} {\bibfnamefont {T.}~\bibnamefont
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\bibitem [{\citenamefont {Bartlett}\ \emph {et~al.}(1997)\citenamefont
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  \BibitemOpen
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\bibitem [{\citenamefont {Varandas}(2008)}]{Var-JCP-08}%
  \BibitemOpen
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  {NoStop}%
\bibitem [{\citenamefont {Purwanto}\ \emph {et~al.}(2009)\citenamefont
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  \BibitemOpen
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\bibitem [{\citenamefont {Angeli}\ \emph {et~al.}(2012)\citenamefont {Angeli},
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\bibitem [{\citenamefont {Booth}\ \emph {et~al.}(2011)\citenamefont {Booth},
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  \BibitemOpen
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\bibitem [{\citenamefont {Sharma}(2015)}]{Sha-JCP-15}%
  \BibitemOpen
  \bibfield  {author} {\bibinfo {author} {\bibfnamefont {S.}~\bibnamefont
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  {\bibinfo  {journal} {J. Chem. Phys.}\ }\textbf {\bibinfo {volume} {142}},\
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\bibitem [{\citenamefont {Sokolov}\ and\ \citenamefont
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  \BibitemOpen
  \bibfield  {author} {\bibinfo {author} {\bibfnamefont {A.~Y.}\ \bibnamefont
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\bibitem [{\citenamefont {Varandas}\ and\ \citenamefont
  {Rocha}(2018)}]{VarRoc-PTRSMPES-18}%
  \BibitemOpen
  \bibfield  {author} {\bibinfo {author} {\bibfnamefont {A.~J.~C.}\
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\bibitem [{\citenamefont {{Serrano-Andr\'es}}\ \emph
  {et~al.}(1993)\citenamefont {{Serrano-Andr\'es}}, \citenamefont {Merch\'an},
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  \BibitemOpen
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\bibitem [{\citenamefont {Watts}\ \emph {et~al.}(1996)\citenamefont {Watts},
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  \BibitemOpen
  \bibfield  {author} {\bibinfo {author} {\bibfnamefont {J.~D.}\ \bibnamefont
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\bibitem [{\citenamefont {Wiberg}\ \emph {et~al.}(2002)\citenamefont {Wiberg},
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  {Trucks}}]{WibOliTru-JPCA-02}%
  \BibitemOpen
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\bibitem [{\citenamefont {Barbatti}\ \emph {et~al.}(0004)\citenamefont
  {Barbatti}, \citenamefont {Paier},\ and\ \citenamefont
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  \BibitemOpen
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  {\doibase 10.1063/1.1807378} {\bibfield  {journal} {\bibinfo  {journal} {J.
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\bibitem [{\citenamefont {Angeli}(2008)}]{Ang-JCC-08}%
  \BibitemOpen
  \bibfield  {author} {\bibinfo {author} {\bibfnamefont {C.}~\bibnamefont
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\bibitem [{\citenamefont {Schreiber}\ \emph {et~al.}(2008)\citenamefont
  {Schreiber}, \citenamefont {Silva-Junior}, \citenamefont {Sauer},\ and\
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  \BibitemOpen
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  {\bibinfo  {journal} {J. Chem. Phys.}\ }\textbf {\bibinfo {volume} {128}},\
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\bibitem [{\citenamefont {Silva-Junior}\ \emph
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