authors
This commit is contained in:
parent
84792b94fb
commit
e78868d4bc
@ -22,28 +22,37 @@
|
||||
\citation{reeves_further_1969}
|
||||
\citation{irngartinger_bonding_1983,ermer_three_1983,kreile_uv_1986}
|
||||
\bibdata{CBDNotes,CBD}
|
||||
\bibstyle{achemso}
|
||||
\bibcite{bally_cyclobutadiene_1980}{{1}{}{{Bally and Masamune}}{{Bally, and Masamune}}}
|
||||
\bibcite{noauthor_aromaticity_nodate}{{2}{}{{noa}}{{}}}
|
||||
\bibcite{baeyer_ueber_1885}{{3}{}{{Baeyer}}{{}}}
|
||||
\newlabel{FirstPage}{{}{1}{}{section*.1}{}}
|
||||
\@writefile{toc}{\contentsline {title}{}{1}{section*.2}\protected@file@percent }
|
||||
\@writefile{toc}{\contentsline {title}{Reference energies for cyclobutadiene}{1}{section*.2}\protected@file@percent }
|
||||
\@writefile{toc}{\contentsline {abstract}{Abstract}{1}{section*.1}\protected@file@percent }
|
||||
\@writefile{toc}{\contentsline {section}{\numberline {I}Introduction}{1}{section*.3}\protected@file@percent }
|
||||
\newlabel{sec:intro}{{I}{1}{}{section*.3}{}}
|
||||
\@writefile{lof}{\contentsline {figure}{\numberline {1}{\ignorespaces }}{1}{figure.1}\protected@file@percent }
|
||||
\@writefile{toc}{\contentsline {section}{\numberline {II}CIPSI}{1}{section*.4}\protected@file@percent }
|
||||
\newlabel{sec:CIPSI}{{II}{1}{}{section*.4}{}}
|
||||
\@writefile{toc}{\contentsline {section}{\numberline {III}Coupled-Cluster}{1}{section*.5}\protected@file@percent }
|
||||
\newlabel{sec:CC}{{III}{1}{}{section*.5}{}}
|
||||
\@writefile{toc}{\contentsline {section}{\numberline {IV}CASPT2/NEVPT2}{1}{section*.6}\protected@file@percent }
|
||||
\newlabel{sec:CAS}{{IV}{1}{}{section*.6}{}}
|
||||
\@writefile{toc}{\contentsline {section}{\numberline {V}Spin-Flip}{1}{section*.7}\protected@file@percent }
|
||||
\newlabel{sec:sf}{{V}{1}{}{section*.7}{}}
|
||||
\@writefile{toc}{\contentsline {section}{\numberline {VI}Computational details}{1}{section*.8}\protected@file@percent }
|
||||
\newlabel{sec:compdet}{{VI}{1}{}{section*.8}{}}
|
||||
\@writefile{toc}{\contentsline {section}{\numberline {VII}Results}{1}{section*.9}\protected@file@percent }
|
||||
\newlabel{sec:res}{{VII}{1}{}{section*.9}{}}
|
||||
\@writefile{lof}{\contentsline {figure}{\numberline {1}{\ignorespaces Here comes the caption of the figure.}}{1}{figure.1}\protected@file@percent }
|
||||
\newlabel{fig:CBD}{{1}{1}{Here comes the caption of the figure}{figure.1}{}}
|
||||
\@writefile{toc}{\contentsline {section}{\numberline {II}Computational methods}{1}{section*.4}\protected@file@percent }
|
||||
\newlabel{sec:compdet}{{II}{1}{}{section*.4}{}}
|
||||
\@writefile{toc}{\contentsline {subsection}{\numberline {A}CIPSI}{1}{section*.5}\protected@file@percent }
|
||||
\newlabel{sec:CIPSI}{{II\tmspace +\thinmuskip {.1667em}A}{1}{}{section*.5}{}}
|
||||
\@writefile{toc}{\contentsline {subsection}{\numberline {B}Coupled-Cluster}{1}{section*.6}\protected@file@percent }
|
||||
\newlabel{sec:CC}{{II\tmspace +\thinmuskip {.1667em}B}{1}{}{section*.6}{}}
|
||||
\@writefile{toc}{\contentsline {subsection}{\numberline {C}CASPT2/NEVPT2}{1}{section*.7}\protected@file@percent }
|
||||
\newlabel{sec:CAS}{{II\tmspace +\thinmuskip {.1667em}C}{1}{}{section*.7}{}}
|
||||
\@writefile{toc}{\contentsline {subsection}{\numberline {D}Spin-Flip}{1}{section*.8}\protected@file@percent }
|
||||
\newlabel{sec:sf}{{II\tmspace +\thinmuskip {.1667em}D}{1}{}{section*.8}{}}
|
||||
\@writefile{toc}{\contentsline {section}{\numberline {III}Results and discussion}{1}{section*.9}\protected@file@percent }
|
||||
\newlabel{sec:res}{{III}{1}{}{section*.9}{}}
|
||||
\@writefile{toc}{\contentsline {subsection}{\numberline {A}Excited States}{1}{section*.10}\protected@file@percent }
|
||||
\@writefile{toc}{\contentsline {subsection}{\numberline {B}Automerization}{1}{section*.11}\protected@file@percent }
|
||||
\@writefile{toc}{\contentsline {section}{\numberline {VIII}Conclusion}{1}{section*.12}\protected@file@percent }
|
||||
\newlabel{sec:res}{{VIII}{1}{}{section*.12}{}}
|
||||
\@writefile{toc}{\contentsline {section}{\numberline {IV}Conclusion}{1}{section*.12}\protected@file@percent }
|
||||
\newlabel{sec:res}{{IV}{1}{}{section*.12}{}}
|
||||
\@writefile{toc}{\contentsline {section}{\numberline {}Acknowledgments}{1}{section*.13}\protected@file@percent }
|
||||
\bibcite{reeves_further_1969}{{4}{}{{Reeves et~al.}}{{Reeves, Henery, and Pettit}}}
|
||||
\bibcite{irngartinger_bonding_1983}{{5}{}{{Irngartinger and Nixdorf}}{{Irngartinger, and Nixdorf}}}
|
||||
\bibcite{ermer_three_1983}{{6}{}{{Ermer and Heilbronner}}{{Ermer, and Heilbronner}}}
|
||||
\bibcite{kreile_uv_1986}{{7}{}{{Kreile et~al.}}{{Kreile, Münzel, Schweig, and Specht}}}
|
||||
\bibstyle{achemso}
|
||||
\newlabel{LastBibItem}{{7}{2}{}{section*.13}{}}
|
||||
\newlabel{LastPage}{{}{2}{}{}{}}
|
||||
|
||||
@ -1,12 +1,13 @@
|
||||
This is pdfTeX, Version 3.14159265-2.6-1.40.21 (TeX Live 2020) (preloaded format=pdflatex 2020.10.4) 25 MAR 2021 14:52
|
||||
This is pdfTeX, Version 3.14159265-2.6-1.40.21 (TeX Live 2020) (preloaded format=pdflatex 2020.6.14) 25 MAR 2021 15:21
|
||||
entering extended mode
|
||||
restricted \write18 enabled.
|
||||
file:line:error style messages enabled.
|
||||
%&-line parsing enabled.
|
||||
**CBD.tex
|
||||
(./CBD.tex
|
||||
LaTeX2e <2020-02-02> patch level 5
|
||||
L3 programming layer <2020-03-06>
|
||||
(/usr/local/texlive/2020/texmf-dist/tex/latex/revtex/revtex4-1.cls
|
||||
L3 programming layer <2020-06-03>
|
||||
(/Users/loos/Library/texmf/tex/latex/revtex4-2/tex/latex/revtex/revtex4-1.cls
|
||||
Document Class: revtex4-1 2010/07/25/20:33:00 4.1r (http://publish.aps.org/revt
|
||||
ex4/ for documentation)
|
||||
Copyright (c) 2009 The American Physical Society.
|
||||
@ -68,7 +69,7 @@ newline, and \\; no patches applied. Please get a more up-to-date class, .
|
||||
\widetext@top=\box58
|
||||
\widetext@bot=\box59
|
||||
Class revtex4-1 Info: Selecting society aip on input line 7542.
|
||||
(/usr/local/texlive/2020/texmf-dist/tex/latex/revtex/aip4-1.rtx
|
||||
(/Users/loos/Library/texmf/tex/latex/revtex4-2/tex/latex/revtex/aip4-1.rtx
|
||||
File: aip4-1.rtx 2010/07/25 4.1r AIP substyle for REVTeX
|
||||
Class revtex4-1 Info: RevTeX society AIP selected on input line 67.
|
||||
)
|
||||
@ -76,13 +77,12 @@ Class revtex4-1 Info: Selecting journal jcp on input line 7544.
|
||||
|
||||
Using journal substyle jcp.
|
||||
Class revtex4-1 Info: Reading file aps10pt4-1.rtx on input line 7547.
|
||||
(/usr/local/texlive/2020/texmf-dist/tex/latex/revtex/aps10pt4-1.rtx
|
||||
(/Users/loos/Library/texmf/tex/latex/revtex4-2/tex/latex/revtex/aps10pt4-1.rtx
|
||||
File: aps10pt4-1 2010/07/25/20:33:00 4.1r (http://publish.aps.org/revtex4/ for
|
||||
documentation)
|
||||
Class revtex4-1 Info: RevTeX pointsize 10pt selected on input line 30.
|
||||
)
|
||||
Class revtex4-1 Info: Overriding 10pt on input line 7547.
|
||||
|
||||
(/usr/local/texlive/2020/texmf-dist/tex/latex/textcase/textcase.sty
|
||||
Package: textcase 2019/09/14 v1.00 Text only upper/lower case changing (DPC)
|
||||
)
|
||||
@ -99,12 +99,11 @@ LaTeX Info: Redefining \cite on input line 694.
|
||||
)
|
||||
Class revtex4-1 Info: Repairing natbib's \BibitemShut on input line 7549.
|
||||
|
||||
(/usr/local/texlive/2020/texmf-dist/tex/latex/revtex/revsymb4-1.sty
|
||||
(/Users/loos/Library/texmf/tex/latex/revtex4-2/tex/latex/revtex/revsymb4-1.sty
|
||||
Package: revsymb4-1 2010/07/25/20:33:00 4.1r (http://publish.aps.org/revtex4/ f
|
||||
or documentation)
|
||||
LaTeX Info: Redefining \REV@mathfrak on input line 119.
|
||||
))
|
||||
(/usr/local/texlive/2020/texmf-dist/tex/latex/graphics/graphicx.sty
|
||||
)) (/usr/local/texlive/2020/texmf-dist/tex/latex/graphics/graphicx.sty
|
||||
Package: graphicx 2019/11/30 v1.2a Enhanced LaTeX Graphics (DPC,SPQR)
|
||||
|
||||
(/usr/local/texlive/2020/texmf-dist/tex/latex/graphics/keyval.sty
|
||||
@ -280,19 +279,22 @@ Package: physics
|
||||
|
||||
(/usr/local/texlive/2020/texmf-dist/tex/latex/l3packages/xparse/xparse.sty
|
||||
(/usr/local/texlive/2020/texmf-dist/tex/latex/l3kernel/expl3.sty
|
||||
Package: expl3 2020-03-06 L3 programming layer (loader)
|
||||
Package: expl3 2020-06-03 L3 programming layer (loader)
|
||||
|
||||
(/usr/local/texlive/2020/texmf-dist/tex/latex/l3backend/l3backend-pdfmode.def
|
||||
File: l3backend-pdfmode.def 2020-03-12 L3 backend support: PDF mode
|
||||
File: l3backend-pdfmode.def 2020-06-03 L3 backend support: PDF mode
|
||||
\l__kernel_color_stack_int=\count198
|
||||
\l__pdf_internal_box=\box64
|
||||
))
|
||||
Package: xparse 2020-03-06 L3 Experimental document command parser
|
||||
Package: xparse 2020-05-15 L3 Experimental document command parser
|
||||
|
||||
(/usr/local/texlive/2020/texmf-dist/tex/latex/l3packages/xparse/xparse-generic.
|
||||
tex
|
||||
\l__xparse_current_arg_int=\count199
|
||||
\g__xparse_grabber_int=\count266
|
||||
\l__xparse_m_args_int=\count267
|
||||
\l__xparse_v_nesting_int=\count268
|
||||
)) (/usr/local/texlive/2020/texmf-dist/tex/latex/tools/longtable.sty
|
||||
))) (/usr/local/texlive/2020/texmf-dist/tex/latex/tools/longtable.sty
|
||||
Package: longtable 2020/01/07 v4.13 Multi-page Table package (DPC)
|
||||
\LTleft=\skip60
|
||||
\LTright=\skip61
|
||||
@ -404,7 +406,7 @@ LaTeX Info: Redefining \not on input line 1043.
|
||||
Package: mhchem 2018/06/22 v4.08 for typesetting chemical formulae
|
||||
|
||||
(/usr/local/texlive/2020/texmf-dist/tex/latex/l3packages/l3keys2e/l3keys2e.sty
|
||||
Package: l3keys2e 2020-03-06 LaTeX2e option processing using LaTeX3 keys
|
||||
Package: l3keys2e 2020-05-15 LaTeX2e option processing using LaTeX3 keys
|
||||
) (/usr/local/texlive/2020/texmf-dist/tex/latex/tools/calc.sty
|
||||
Package: calc 2017/05/25 v4.3 Infix arithmetic (KKT,FJ)
|
||||
\calc@Acount=\count275
|
||||
@ -455,7 +457,7 @@ LaTeX Font Info: Trying to load font information for T1+txr on input line 11
|
||||
File: t1txr.fd 2000/12/15 v3.1
|
||||
))
|
||||
(/usr/local/texlive/2020/texmf-dist/tex/latex/hyperref/hyperref.sty
|
||||
Package: hyperref 2020/01/14 v7.00d Hypertext links for LaTeX
|
||||
Package: hyperref 2020-05-15 v7.00e Hypertext links for LaTeX
|
||||
|
||||
(/usr/local/texlive/2020/texmf-dist/tex/generic/ltxcmds/ltxcmds.sty
|
||||
Package: ltxcmds 2019/12/15 v1.24 LaTeX kernel commands for general use (HO)
|
||||
@ -464,7 +466,7 @@ Package: ltxcmds 2019/12/15 v1.24 LaTeX kernel commands for general use (HO)
|
||||
Package: iftex 2020/03/06 v1.0d TeX engine tests
|
||||
)
|
||||
(/usr/local/texlive/2020/texmf-dist/tex/latex/pdftexcmds/pdftexcmds.sty
|
||||
Package: pdftexcmds 2019/11/24 v0.31 Utility functions of pdfTeX for LuaTeX (HO
|
||||
Package: pdftexcmds 2020-06-04 v0.32 Utility functions of pdfTeX for LuaTeX (HO
|
||||
)
|
||||
|
||||
(/usr/local/texlive/2020/texmf-dist/tex/generic/infwarerr/infwarerr.sty
|
||||
@ -500,7 +502,7 @@ Package: kvoptions 2019/11/29 v3.13 Key value format for package options (HO)
|
||||
\Hy@pagecounter=\count283
|
||||
|
||||
(/usr/local/texlive/2020/texmf-dist/tex/latex/hyperref/pd1enc.def
|
||||
File: pd1enc.def 2020/01/14 v7.00d Hyperref: PDFDocEncoding definition (HO)
|
||||
File: pd1enc.def 2020-05-15 v7.00e Hyperref: PDFDocEncoding definition (HO)
|
||||
Now handling font encoding PD1 ...
|
||||
... no UTF-8 mapping file for font encoding PD1
|
||||
)
|
||||
@ -511,18 +513,18 @@ Package: intcalc 2019/12/15 v1.3 Expandable calculations with integers (HO)
|
||||
Package: etexcmds 2019/12/15 v1.7 Avoid name clashes with e-TeX commands (HO)
|
||||
)
|
||||
\Hy@SavedSpaceFactor=\count284
|
||||
Package hyperref Info: Option `colorlinks' set `true' on input line 4421.
|
||||
Package hyperref Info: Option `breaklinks' set `true' on input line 4421.
|
||||
Package hyperref Info: Hyper figures OFF on input line 4547.
|
||||
Package hyperref Info: Link nesting OFF on input line 4552.
|
||||
Package hyperref Info: Hyper index ON on input line 4555.
|
||||
Package hyperref Info: Plain pages OFF on input line 4562.
|
||||
Package hyperref Info: Backreferencing OFF on input line 4567.
|
||||
Package hyperref Info: Option `colorlinks' set `true' on input line 4338.
|
||||
Package hyperref Info: Option `breaklinks' set `true' on input line 4338.
|
||||
Package hyperref Info: Hyper figures OFF on input line 4464.
|
||||
Package hyperref Info: Link nesting OFF on input line 4469.
|
||||
Package hyperref Info: Hyper index ON on input line 4472.
|
||||
Package hyperref Info: Plain pages OFF on input line 4479.
|
||||
Package hyperref Info: Backreferencing OFF on input line 4484.
|
||||
Package hyperref Info: Implicit mode ON; LaTeX internals redefined.
|
||||
Package hyperref Info: Bookmarks ON on input line 4800.
|
||||
LaTeX Info: Redefining \href on input line 5070.
|
||||
Package hyperref Info: Bookmarks ON on input line 4717.
|
||||
LaTeX Info: Redefining \href on input line 4987.
|
||||
\c@Hy@tempcnt=\count285
|
||||
LaTeX Info: Redefining \url on input line 5159.
|
||||
LaTeX Info: Redefining \url on input line 5076.
|
||||
\XeTeXLinkMargin=\dimen162
|
||||
|
||||
(/usr/local/texlive/2020/texmf-dist/tex/generic/bitset/bitset.sty
|
||||
@ -535,15 +537,15 @@ Package: bigintcalc 2019/12/15 v1.5 Expandable calculations on big integers (HO
|
||||
\Fld@menulength=\count286
|
||||
\Field@Width=\dimen163
|
||||
\Fld@charsize=\dimen164
|
||||
Package hyperref Info: Hyper figures OFF on input line 6430.
|
||||
Package hyperref Info: Link nesting OFF on input line 6435.
|
||||
Package hyperref Info: Hyper index ON on input line 6438.
|
||||
Package hyperref Info: backreferencing OFF on input line 6445.
|
||||
Package hyperref Info: Link coloring ON on input line 6448.
|
||||
Package hyperref Info: Link coloring with OCG OFF on input line 6455.
|
||||
Package hyperref Info: PDF/A mode OFF on input line 6460.
|
||||
LaTeX Info: Redefining \ref on input line 6500.
|
||||
LaTeX Info: Redefining \pageref on input line 6504.
|
||||
Package hyperref Info: Hyper figures OFF on input line 6347.
|
||||
Package hyperref Info: Link nesting OFF on input line 6352.
|
||||
Package hyperref Info: Hyper index ON on input line 6355.
|
||||
Package hyperref Info: backreferencing OFF on input line 6362.
|
||||
Package hyperref Info: Link coloring ON on input line 6365.
|
||||
Package hyperref Info: Link coloring with OCG OFF on input line 6372.
|
||||
Package hyperref Info: PDF/A mode OFF on input line 6377.
|
||||
LaTeX Info: Redefining \ref on input line 6417.
|
||||
LaTeX Info: Redefining \pageref on input line 6421.
|
||||
|
||||
(/usr/local/texlive/2020/texmf-dist/tex/generic/atbegshi/atbegshi.sty
|
||||
Package: atbegshi 2019/12/05 v1.19 At begin shipout hook (HO)
|
||||
@ -555,7 +557,7 @@ Package: atbegshi 2019/12/05 v1.19 At begin shipout hook (HO)
|
||||
Package hyperref Info: Driver (autodetected): hpdftex.
|
||||
|
||||
(/usr/local/texlive/2020/texmf-dist/tex/latex/hyperref/hpdftex.def
|
||||
File: hpdftex.def 2020/01/14 v7.00d Hyperref driver for pdfTeX
|
||||
File: hpdftex.def 2020-05-15 v7.00e Hyperref driver for pdfTeX
|
||||
|
||||
(/usr/local/texlive/2020/texmf-dist/tex/latex/atveryend/atveryend.sty
|
||||
Package: atveryend 2019-12-11 v1.11 Hooks at the very end of document (HO)
|
||||
@ -586,12 +588,12 @@ Package: ulem 2019/11/18
|
||||
\ULdepth=\dimen167
|
||||
)
|
||||
Class revtex4-1 Info: Unrecognized array package. Please update this document c
|
||||
lass! (Proceeding with fingers crossed.) on input line 192.
|
||||
lass! (Proceeding with fingers crossed.) on input line 189.
|
||||
Class revtex4-1 Info: Patching unrecognized longtable package. (Proceeding with
|
||||
fingers crossed) on input line 192.
|
||||
Class revtex4-1 Info: cite was not loaded (OK!) on input line 192.
|
||||
Class revtex4-1 Info: mcite was not loaded (OK!) on input line 192.
|
||||
Class revtex4-1 Info: multicol was not loaded (OK!) on input line 192.
|
||||
fingers crossed) on input line 189.
|
||||
Class revtex4-1 Info: cite was not loaded (OK!) on input line 189.
|
||||
Class revtex4-1 Info: mcite was not loaded (OK!) on input line 189.
|
||||
Class revtex4-1 Info: multicol was not loaded (OK!) on input line 189.
|
||||
(./CBD.aux
|
||||
|
||||
LaTeX Warning: Label `sec:res' multiply defined.
|
||||
@ -599,45 +601,45 @@ LaTeX Warning: Label `sec:res' multiply defined.
|
||||
)
|
||||
\openout1 = `CBD.aux'.
|
||||
|
||||
LaTeX Font Info: Checking defaults for OML/txmi/m/it on input line 192.
|
||||
LaTeX Font Info: Checking defaults for OML/txmi/m/it on input line 189.
|
||||
LaTeX Font Info: Trying to load font information for OML+txmi on input line
|
||||
192.
|
||||
189.
|
||||
(/usr/local/texlive/2020/texmf-dist/tex/latex/txfonts/omltxmi.fd
|
||||
File: omltxmi.fd 2000/12/15 v3.1
|
||||
)
|
||||
LaTeX Font Info: ... okay on input line 192.
|
||||
LaTeX Font Info: Checking defaults for OMS/txsy/m/n on input line 192.
|
||||
LaTeX Font Info: ... okay on input line 189.
|
||||
LaTeX Font Info: Checking defaults for OMS/txsy/m/n on input line 189.
|
||||
LaTeX Font Info: Trying to load font information for OMS+txsy on input line
|
||||
192.
|
||||
189.
|
||||
|
||||
(/usr/local/texlive/2020/texmf-dist/tex/latex/txfonts/omstxsy.fd
|
||||
File: omstxsy.fd 2000/12/15 v3.1
|
||||
)
|
||||
LaTeX Font Info: ... okay on input line 192.
|
||||
LaTeX Font Info: Checking defaults for OT1/cmr/m/n on input line 192.
|
||||
LaTeX Font Info: ... okay on input line 192.
|
||||
LaTeX Font Info: Checking defaults for T1/cmr/m/n on input line 192.
|
||||
LaTeX Font Info: ... okay on input line 192.
|
||||
LaTeX Font Info: Checking defaults for TS1/cmr/m/n on input line 192.
|
||||
LaTeX Font Info: ... okay on input line 192.
|
||||
LaTeX Font Info: Checking defaults for OMX/txex/m/n on input line 192.
|
||||
LaTeX Font Info: ... okay on input line 189.
|
||||
LaTeX Font Info: Checking defaults for OT1/cmr/m/n on input line 189.
|
||||
LaTeX Font Info: ... okay on input line 189.
|
||||
LaTeX Font Info: Checking defaults for T1/cmr/m/n on input line 189.
|
||||
LaTeX Font Info: ... okay on input line 189.
|
||||
LaTeX Font Info: Checking defaults for TS1/cmr/m/n on input line 189.
|
||||
LaTeX Font Info: ... okay on input line 189.
|
||||
LaTeX Font Info: Checking defaults for OMX/txex/m/n on input line 189.
|
||||
LaTeX Font Info: Trying to load font information for OMX+txex on input line
|
||||
192.
|
||||
189.
|
||||
|
||||
(/usr/local/texlive/2020/texmf-dist/tex/latex/txfonts/omxtxex.fd
|
||||
File: omxtxex.fd 2000/12/15 v3.1
|
||||
)
|
||||
LaTeX Font Info: ... okay on input line 192.
|
||||
LaTeX Font Info: Checking defaults for U/txexa/m/n on input line 192.
|
||||
LaTeX Font Info: ... okay on input line 189.
|
||||
LaTeX Font Info: Checking defaults for U/txexa/m/n on input line 189.
|
||||
LaTeX Font Info: Trying to load font information for U+txexa on input line 1
|
||||
92.
|
||||
89.
|
||||
|
||||
(/usr/local/texlive/2020/texmf-dist/tex/latex/txfonts/utxexa.fd
|
||||
File: utxexa.fd 2000/12/15 v3.1
|
||||
)
|
||||
LaTeX Font Info: ... okay on input line 192.
|
||||
LaTeX Font Info: Checking defaults for PD1/pdf/m/n on input line 192.
|
||||
LaTeX Font Info: ... okay on input line 192.
|
||||
LaTeX Font Info: ... okay on input line 189.
|
||||
LaTeX Font Info: Checking defaults for PD1/pdf/m/n on input line 189.
|
||||
LaTeX Font Info: ... okay on input line 189.
|
||||
|
||||
(/usr/local/texlive/2020/texmf-dist/tex/context/base/mkii/supp-pdf.mkii
|
||||
[Loading MPS to PDF converter (version 2006.09.02).]
|
||||
@ -669,14 +671,14 @@ G,.JBIG2,.JB2,.eps]
|
||||
File: epstopdf-sys.cfg 2010/07/13 v1.3 Configuration of (r)epstopdf for TeX Liv
|
||||
e
|
||||
))
|
||||
LaTeX Info: Redefining \microtypecontext on input line 192.
|
||||
LaTeX Info: Redefining \microtypecontext on input line 189.
|
||||
Package microtype Info: Generating PDF output.
|
||||
Package microtype Info: Character protrusion enabled (level 2).
|
||||
Package microtype Info: Using default protrusion set `alltext'.
|
||||
Package microtype Info: Automatic font expansion enabled (level 2),
|
||||
(microtype) stretch: 20, shrink: 20, step: 1, non-selected.
|
||||
Package microtype Info: Using default expansion set `basictext'.
|
||||
LaTeX Info: Redefining \showhyphens on input line 192.
|
||||
LaTeX Info: Redefining \showhyphens on input line 189.
|
||||
Package microtype Info: No adjustment of tracking.
|
||||
Package microtype Info: No adjustment of interword spacing.
|
||||
Package microtype Info: No adjustment of character kerning.
|
||||
@ -685,10 +687,10 @@ Package microtype Info: No adjustment of character kerning.
|
||||
File: mt-ptm.cfg 2006/04/20 v1.7 microtype config. file: Times (RS)
|
||||
)
|
||||
|
||||
Package chemgreek Info: Activating mapping `default' on line 192.
|
||||
Package chemgreek Info: Activating mapping `default' on line 189.
|
||||
|
||||
\AtBeginShipoutBox=\box74
|
||||
Package hyperref Info: Link coloring ON on input line 192.
|
||||
Package hyperref Info: Link coloring ON on input line 189.
|
||||
|
||||
(/usr/local/texlive/2020/texmf-dist/tex/latex/hyperref/nameref.sty
|
||||
Package: nameref 2019/09/16 v2.46 Cross-referencing by name of section
|
||||
@ -702,36 +704,36 @@ Package: gettitlestring 2019/12/15 v1.6 Cleanup title references (HO)
|
||||
)
|
||||
\c@section@level=\count299
|
||||
)
|
||||
LaTeX Info: Redefining \ref on input line 192.
|
||||
LaTeX Info: Redefining \pageref on input line 192.
|
||||
LaTeX Info: Redefining \nameref on input line 192.
|
||||
LaTeX Info: Redefining \ref on input line 189.
|
||||
LaTeX Info: Redefining \pageref on input line 189.
|
||||
LaTeX Info: Redefining \nameref on input line 189.
|
||||
(./CBD.out) (./CBD.out)
|
||||
\@outlinefile=\write4
|
||||
\openout4 = `CBD.out'.
|
||||
|
||||
Class revtex4-1 Info: Taking \maketitle back from hyperref on input line 192.
|
||||
Class revtex4-1 Info: Taking \maketitle back from hyperref on input line 189.
|
||||
\openout3 = `CBDNotes.bib'.
|
||||
|
||||
LaTeX Font Info: Trying to load font information for T1+txss on input line 2
|
||||
06.
|
||||
13.
|
||||
|
||||
(/usr/local/texlive/2020/texmf-dist/tex/latex/txfonts/t1txss.fd
|
||||
File: t1txss.fd 2000/12/15 v3.1
|
||||
)
|
||||
LaTeX Font Info: Font shape `T1/txss/m/n' will be
|
||||
(Font) scaled to size 13.67995pt on input line 206.
|
||||
(Font) scaled to size 13.67995pt on input line 213.
|
||||
Package microtype Info: Loading generic protrusion settings for font family
|
||||
(microtype) `txss' (encoding: T1).
|
||||
(microtype) For optimal results, create family-specific settings.
|
||||
(microtype) See the microtype manual for details.
|
||||
LaTeX Font Info: Font shape `T1/txss/b/n' in size <14.4> not available
|
||||
(Font) Font shape `T1/txss/bx/n' tried instead on input line 206.
|
||||
(Font) Font shape `T1/txss/bx/n' tried instead on input line 213.
|
||||
LaTeX Font Info: Font shape `T1/txss/bx/n' will be
|
||||
(Font) scaled to size 13.67995pt on input line 206.
|
||||
(Font) scaled to size 13.67995pt on input line 213.
|
||||
LaTeX Font Info: Font shape `T1/txss/m/n' will be
|
||||
(Font) scaled to size 9.49997pt on input line 206.
|
||||
(Font) scaled to size 9.49997pt on input line 213.
|
||||
LaTeX Font Info: Trying to load font information for OT1+txr on input line 2
|
||||
06.
|
||||
13.
|
||||
|
||||
(/usr/local/texlive/2020/texmf-dist/tex/latex/txfonts/ot1txr.fd
|
||||
File: ot1txr.fd 2000/12/15 v3.1
|
||||
@ -741,113 +743,107 @@ File: mt-cmr.cfg 2013/05/19 v2.2 microtype config. file: Computer Modern Roman
|
||||
(RS)
|
||||
)
|
||||
LaTeX Font Info: Trying to load font information for U+txsya on input line 2
|
||||
06.
|
||||
13.
|
||||
|
||||
(/usr/local/texlive/2020/texmf-dist/tex/latex/txfonts/utxsya.fd
|
||||
File: utxsya.fd 2000/12/15 v3.1
|
||||
)
|
||||
LaTeX Font Info: Trying to load font information for U+txsyb on input line 2
|
||||
06.
|
||||
13.
|
||||
|
||||
(/usr/local/texlive/2020/texmf-dist/tex/latex/txfonts/utxsyb.fd
|
||||
File: utxsyb.fd 2000/12/15 v3.1
|
||||
)
|
||||
LaTeX Font Info: Trying to load font information for U+txmia on input line 2
|
||||
06.
|
||||
13.
|
||||
|
||||
(/usr/local/texlive/2020/texmf-dist/tex/latex/txfonts/utxmia.fd
|
||||
File: utxmia.fd 2000/12/15 v3.1
|
||||
)
|
||||
LaTeX Font Info: Trying to load font information for U+txsyc on input line 2
|
||||
06.
|
||||
13.
|
||||
|
||||
(/usr/local/texlive/2020/texmf-dist/tex/latex/txfonts/utxsyc.fd
|
||||
File: utxsyc.fd 2000/12/15 v3.1
|
||||
)
|
||||
LaTeX Font Info: Font shape `T1/txss/m/n' will be
|
||||
(Font) scaled to size 6.64998pt on input line 206.
|
||||
(Font) scaled to size 6.64998pt on input line 213.
|
||||
LaTeX Font Info: Font shape `T1/txss/m/n' will be
|
||||
(Font) scaled to size 8.54997pt on input line 209.
|
||||
(Font) scaled to size 8.54997pt on input line 216.
|
||||
LaTeX Font Info: Font shape `T1/txss/b/n' in size <9> not available
|
||||
(Font) Font shape `T1/txss/bx/n' tried instead on input line 209.
|
||||
(Font) Font shape `T1/txss/bx/n' tried instead on input line 216.
|
||||
LaTeX Font Info: Font shape `T1/txss/bx/n' will be
|
||||
(Font) scaled to size 8.54997pt on input line 209.
|
||||
LaTeX Font Info: Font shape `T1/txr/b/n' in size <7> not available
|
||||
(Font) Font shape `T1/txr/bx/n' tried instead on input line 213.
|
||||
|
||||
|
||||
Package natbib Warning: Citation `bally_cyclobutadiene_1980' on page 1 undefine
|
||||
d on input line 213.
|
||||
|
||||
|
||||
Package natbib Warning: Citation `noauthor_aromaticity_nodate' on page 1 undefi
|
||||
ned on input line 213.
|
||||
|
||||
|
||||
Package natbib Warning: Citation `baeyer_ueber_1885' on page 1 undefined on inp
|
||||
ut line 213.
|
||||
|
||||
|
||||
Package natbib Warning: Citation `reeves_further_1969' on page 1 undefined on i
|
||||
nput line 213.
|
||||
|
||||
|
||||
Package natbib Warning: Citation `irngartinger_bonding_1983' on page 1 undefine
|
||||
d on input line 213.
|
||||
|
||||
|
||||
Package natbib Warning: Citation `ermer_three_1983' on page 1 undefined on inpu
|
||||
t line 213.
|
||||
|
||||
|
||||
Package natbib Warning: Citation `kreile_uv_1986' on page 1 undefined on input
|
||||
line 213.
|
||||
|
||||
<figure2.png, id=58, 305.14pt x 406.51875pt>
|
||||
(Font) scaled to size 8.54997pt on input line 216.
|
||||
<figure2.png, id=64, 305.14pt x 406.51875pt>
|
||||
File: figure2.png Graphic file (type png)
|
||||
<use figure2.png>
|
||||
Package pdftex.def Info: figure2.png used on input line 217.
|
||||
(pdftex.def) Requested size: 152.56961pt x 203.25887pt.
|
||||
No file CBD.bbl.
|
||||
Package pdftex.def Info: figure2.png used on input line 223.
|
||||
(pdftex.def) Requested size: 147.6015pt x 196.6465pt.
|
||||
(./CBD.bbl
|
||||
Underfull \hbox (badness 10000) in paragraph at lines 44--51
|
||||
[]\T1/txr/m/n/8 (+20) Baeyer, A. Ue-ber Poly-acetylen-verbindun-gen.
|
||||
[]
|
||||
|
||||
|
||||
Underfull \hbox (badness 10000) in paragraph at lines 44--51
|
||||
\T1/txr/m/it/8 (+20) 18\T1/txr/m/n/8 (+20) , 2269--2281, _eprint: https://chem
|
||||
istry-
|
||||
[]
|
||||
|
||||
[1{/usr/local/texlive/2020/texmf-var/fonts/map/pdftex/updmap/pdftex.map} <./fig
|
||||
ure2.png>]
|
||||
Underfull \hbox (badness 4229) in paragraph at lines 60--68
|
||||
[]\T1/txr/m/n/8 (+20) Irngartinger, H.; Nix-dorf, M. Bond-ing Elec-tron Den-si
|
||||
ty Dis-tri-bu-
|
||||
[]
|
||||
|
||||
|
||||
Underfull \hbox (badness 5681) in paragraph at lines 60--68
|
||||
\T1/txr/m/n/8 (+20) tion in Tetra-tert-butylcyclobutadiene^^V A Molecule with
|
||||
an Ob-
|
||||
[]
|
||||
|
||||
|
||||
Underfull \hbox (badness 8113) in paragraph at lines 60--68
|
||||
\T1/txr/m/n/8 (+20) vi-ously Non-Square Four-Membered ring. \T1/txr/m/it/8 (+2
|
||||
0) 22\T1/txr/m/n/8 (+20) , 403--404, _eprint:
|
||||
[]
|
||||
|
||||
)
|
||||
|
||||
Class revtex4-1 Warning: Environment acknowledgements is obsolete;
|
||||
Use acknowledgments instead.
|
||||
|
||||
|
||||
Package natbib Warning: There were undefined citations.
|
||||
|
||||
[1{/usr/local/texlive/2020/texmf-var/fonts/map/pdftex/updmap/pdftex.map} <./fig
|
||||
ure2.png>] [2]
|
||||
Package atveryend Info: Empty hook `AfterLastShipout' on input line 279.
|
||||
[2]
|
||||
Package atveryend Info: Empty hook `AfterLastShipout' on input line 284.
|
||||
(./CBD.aux)
|
||||
Package atveryend Info: Executing hook `AtVeryEndDocument' on input line 279.
|
||||
Package atveryend Info: Executing hook `AtEndAfterFileList' on input line 279.
|
||||
Package atveryend Info: Executing hook `AtVeryEndDocument' on input line 284.
|
||||
Package atveryend Info: Executing hook `AtEndAfterFileList' on input line 284.
|
||||
Package rerunfilecheck Info: File `CBD.out' has not changed.
|
||||
(rerunfilecheck) Checksum: 8585ABC18EBD4B582845C2A321CD3128;739.
|
||||
(rerunfilecheck) Checksum: 9DA1CAB508FBF0971A1AC521A37FD793;791.
|
||||
|
||||
|
||||
LaTeX Warning: There were multiply-defined labels.
|
||||
|
||||
)
|
||||
Here is how much of TeX's memory you used:
|
||||
13788 strings out of 480608
|
||||
209618 string characters out of 5903630
|
||||
552079 words of memory out of 5000000
|
||||
29251 multiletter control sequences out of 15000+600000
|
||||
598046 words of font info for 202 fonts, out of 8000000 for 9000
|
||||
13915 strings out of 480478
|
||||
211996 string characters out of 5899595
|
||||
539781 words of memory out of 5000000
|
||||
29455 multiletter control sequences out of 15000+600000
|
||||
605538 words of font info for 243 fonts, out of 8000000 for 9000
|
||||
1141 hyphenation exceptions out of 8191
|
||||
44i,7n,42p,2064b,405s stack positions out of 5000i,500n,10000p,200000b,80000s
|
||||
44i,6n,42p,2052b,511s stack positions out of 5000i,500n,10000p,200000b,80000s
|
||||
{/usr/local/texlive/2020/texmf-dist/fonts/enc/dvips/base/8r.enc}</usr/local/t
|
||||
exlive/2020/texmf-dist/fonts/type1/public/txfonts/rtxr.pfb></usr/local/texlive/
|
||||
2020/texmf-dist/fonts/type1/urw/helvetic/uhvb8a.pfb></usr/local/texlive/2020/te
|
||||
xmf-dist/fonts/type1/urw/helvetic/uhvr8a.pfb></usr/local/texlive/2020/texmf-dis
|
||||
t/fonts/type1/urw/times/utmb8a.pfb></usr/local/texlive/2020/texmf-dist/fonts/ty
|
||||
pe1/urw/times/utmr8a.pfb></usr/local/texlive/2020/texmf-dist/fonts/type1/urw/ti
|
||||
mes/utmri8a.pfb>
|
||||
Output written on CBD.pdf (2 pages, 87951 bytes).
|
||||
t/fonts/type1/urw/times/utmr8a.pfb></usr/local/texlive/2020/texmf-dist/fonts/ty
|
||||
pe1/urw/times/utmri8a.pfb>
|
||||
Output written on CBD.pdf (2 pages, 89445 bytes).
|
||||
PDF statistics:
|
||||
104 PDF objects out of 1000 (max. 8388607)
|
||||
91 compressed objects within 1 object stream
|
||||
17 named destinations out of 1000 (max. 500000)
|
||||
50798 words of extra memory for PDF output out of 51595 (max. 10000000)
|
||||
118 PDF objects out of 1000 (max. 8388607)
|
||||
104 compressed objects within 2 object streams
|
||||
24 named destinations out of 1000 (max. 500000)
|
||||
61038 words of extra memory for PDF output out of 61914 (max. 10000000)
|
||||
|
||||
|
||||
@ -1,12 +1,12 @@
|
||||
\BOOKMARK [0][-]{section*.2}{}{}% 2
|
||||
\BOOKMARK [0][-]{section*.2}{Reference energies for cyclobutadiene}{}% 2
|
||||
\BOOKMARK [1][-]{section*.1}{Abstract}{section*.2}% 1
|
||||
\BOOKMARK [1][-]{section*.3}{Introduction}{section*.2}% 3
|
||||
\BOOKMARK [1][-]{section*.4}{CIPSI}{section*.2}% 4
|
||||
\BOOKMARK [1][-]{section*.5}{Coupled-Cluster}{section*.2}% 5
|
||||
\BOOKMARK [1][-]{section*.6}{CASPT2/NEVPT2}{section*.2}% 6
|
||||
\BOOKMARK [1][-]{section*.7}{Spin-Flip}{section*.2}% 7
|
||||
\BOOKMARK [1][-]{section*.8}{Computational details}{section*.2}% 8
|
||||
\BOOKMARK [1][-]{section*.9}{Results}{section*.2}% 9
|
||||
\BOOKMARK [1][-]{section*.4}{Computational methods}{section*.2}% 4
|
||||
\BOOKMARK [2][-]{section*.5}{CIPSI}{section*.4}% 5
|
||||
\BOOKMARK [2][-]{section*.6}{Coupled-Cluster}{section*.4}% 6
|
||||
\BOOKMARK [2][-]{section*.7}{CASPT2/NEVPT2}{section*.4}% 7
|
||||
\BOOKMARK [2][-]{section*.8}{Spin-Flip}{section*.4}% 8
|
||||
\BOOKMARK [1][-]{section*.9}{Results and discussion}{section*.2}% 9
|
||||
\BOOKMARK [2][-]{section*.10}{Excited States}{section*.9}% 10
|
||||
\BOOKMARK [2][-]{section*.11}{Automerization}{section*.9}% 11
|
||||
\BOOKMARK [1][-]{section*.12}{Conclusion}{section*.2}% 12
|
||||
|
||||
Binary file not shown.
Binary file not shown.
@ -186,15 +186,22 @@
|
||||
\newcommand{\spc}{\text{sc}}
|
||||
\newcommand{\spf}{\text{sf}}
|
||||
|
||||
% addresses
|
||||
\newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France}
|
||||
|
||||
\begin{document}
|
||||
|
||||
\title{}
|
||||
% addresses
|
||||
\newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France}
|
||||
\newcommand{\CEISAM}{Universit\'e de Nantes, CNRS, CEISAM UMR 6230, F-44000 Nantes, France}
|
||||
|
||||
\title{Reference energies for cyclobutadiene}
|
||||
|
||||
\author{Enzo \surname{Monino}}
|
||||
\affiliation{\LCPQ}
|
||||
\author{Martial \surname{Boggio-Pasqua}}
|
||||
\affiliation{\LCPQ}
|
||||
\author{Anthony \surname{Scemama}}
|
||||
\affiliation{\LCPQ}
|
||||
\author{Denis \surname{Jacquemin}}
|
||||
\affiliation{\CEISAM}
|
||||
\author{Pierre-Fran\c{c}ois \surname{Loos}}
|
||||
\email{loos@irsamc.ups-tlse.fr}
|
||||
\affiliation{\LCPQ}
|
||||
@ -213,42 +220,40 @@ Write an abstract
|
||||
Despite the fact that excited states are involved in ubiquitious processes such as photochemistry, catalysis or in solar cell technology, none of the many methods existing is the reference in providing accurate excited states energies. Indeed, each method has its own flaws and there are so many chemical scenario that can occur, so it is still one of the biggest challenge in theoretical chemistry. Speaking of difficult task, cyclobutadiene (CBD) molecule has been a real challenge for experimental and theoretical chemists for many decades \cite{bally_cyclobutadiene_1980}. Due to his antiaromaticity \cite{noauthor_aromaticity_nodate} and his large angular strain \cite{baeyer_ueber_1885} the CBD molecule presents a high reactivity which made the synthesis of this molecule a particularly difficult task. Hückel molecular orbital theory gives a triplet state with square ($D_{4h}$) geometry for the ground state of the CBD,with the two singly occupied frontier orbitals that are degenerated by symmetry. This degeneracy is lifted by the Jahn-Teller effect, meaning by distortion of the molecule (lowering symmetry), and gives a singlet state with rectangular ($D_{2h}$) geometry for the ground state. Indeed, synthetic work from Pettis and co-workers \cite{reeves_further_1969} gives a rectangular geometry to the singlet ground state of CBD and then was confirmed by experimental works \cite{irngartinger_bonding_1983,ermer_three_1983,kreile_uv_1986}. At the ground state structrure ($D_{2h}$), the ${}^1A_g$ state has a weak multi-configurational character because of the well separated frontier orbitals and can be described by single-reference methods. But at the square ($D_{4h}$) geometry, the singlet state (${}^1B_{1g}$) has two singly occupied frontier orbitals that are degenerated so has a two-configurational character and single-reference methods are unreliable to describe it. The singlet ($D_{4h}$) is a transition state in the automerization reaction between the two rectangular structures.
|
||||
|
||||
\begin{figure}
|
||||
\begin{center}
|
||||
\includegraphics[scale=0.5]{figure2.png}
|
||||
\caption{}
|
||||
\end{center}
|
||||
\includegraphics[width=0.6\linewidth]{figure2.png}
|
||||
\caption{Here comes the caption of the figure.}
|
||||
\label{fig:CBD}
|
||||
\end{figure}
|
||||
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
\section{CIPSI}
|
||||
\section{Computational methods}
|
||||
\label{sec:compdet}
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
\subsection{CIPSI}
|
||||
\label{sec:CIPSI}
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
|
||||
|
||||
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
\section{Coupled-Cluster}
|
||||
\subsection{Coupled-Cluster}
|
||||
\label{sec:CC}
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
\section{CASPT2/NEVPT2}
|
||||
\subsection{CASPT2/NEVPT2}
|
||||
\label{sec:CAS}
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
\section{Spin-Flip}
|
||||
\subsection{Spin-Flip}
|
||||
\label{sec:sf}
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
|
||||
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
\section{Computational details}
|
||||
\label{sec:compdet}
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
\section{Results}
|
||||
\section{Results and discussion}
|
||||
\label{sec:res}
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
|
||||
@ -272,7 +277,7 @@ Despite the fact that excited states are involved in ubiquitious processes such
|
||||
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
\acknowledgements{
|
||||
We would like to thank Pina Romaniello and Xavier Blase for insightful discussions. This project has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant agreement No.~863481).}
|
||||
EM, AS, and PFL acknowledge funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant agreement No.~863481).}
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
|
||||
\bibliography{CBD}
|
||||
|
||||
@ -10,10 +10,10 @@
|
||||
NotebookFileLineBreakTest
|
||||
NotebookFileLineBreakTest
|
||||
NotebookDataPosition[ 158, 7]
|
||||
NotebookDataLength[ 235534, 5714]
|
||||
NotebookOptionsPosition[ 230730, 5619]
|
||||
NotebookOutlinePosition[ 231124, 5635]
|
||||
CellTagsIndexPosition[ 231081, 5632]
|
||||
NotebookDataLength[ 235777, 5718]
|
||||
NotebookOptionsPosition[ 230973, 5623]
|
||||
NotebookOutlinePosition[ 231367, 5639]
|
||||
CellTagsIndexPosition[ 231324, 5636]
|
||||
WindowFrame->Normal*)
|
||||
|
||||
(* Beginning of Notebook Content *)
|
||||
@ -163,6 +163,10 @@ Cell[BoxData[
|
||||
RowBox[{
|
||||
"\"\<CC4\>\"", ",", "\"\<6-31+G(d)\>\"", ",", "\"\<\>\"", ",", "3.343",
|
||||
",", "4.067"}], "}"}], ",", "\[IndentingNewLine]",
|
||||
RowBox[{"{",
|
||||
RowBox[{
|
||||
"\"\<CC4\>\"", ",", "\"\<aug-cc-pVDZ\>\"", ",", "\"\<\>\"", ",",
|
||||
"\"\<\>\"", ",", "4.041"}], "}"}], ",", "\[IndentingNewLine]",
|
||||
RowBox[{"(*", " ", "CCSDTQ", " ", "*)"}], "\[IndentingNewLine]", " ",
|
||||
RowBox[{"{",
|
||||
RowBox[{
|
||||
@ -479,9 +483,9 @@ Cell[BoxData[
|
||||
3.823326609828835*^9}, {3.823483103860236*^9, 3.823483108796145*^9}, {
|
||||
3.823529733441641*^9, 3.8235297380443172`*^9}, 3.824441777889266*^9, {
|
||||
3.824481557380546*^9, 3.8244815610168753`*^9}, {3.824871656630433*^9,
|
||||
3.8248716798780317`*^9}},ExpressionUUID->"283f461f-fa73-44be-9b2e-\
|
||||
3fccbe85020e"]
|
||||
}, Closed]],
|
||||
3.8248716798780317`*^9}, {3.825647331768765*^9, 3.82564734442376*^9}},
|
||||
CellLabel->"In[4]:=",ExpressionUUID->"283f461f-fa73-44be-9b2e-3fccbe85020e"]
|
||||
}, Open ]],
|
||||
|
||||
Cell[CellGroupData[{
|
||||
|
||||
@ -1387,7 +1391,7 @@ Cell[BoxData[
|
||||
CellLabel->
|
||||
"In[209]:=",ExpressionUUID->"1f47c0ab-65f0-4e3d-b3bf-78a937e27006"]
|
||||
}, Closed]]
|
||||
}, Closed]],
|
||||
}, Open ]],
|
||||
|
||||
Cell[CellGroupData[{
|
||||
|
||||
@ -1618,7 +1622,7 @@ Cell[BoxData[
|
||||
"Out[210]//TableForm=",ExpressionUUID->"2be1012c-883f-42eb-b9e3-\
|
||||
ba443f8e5e1d"]
|
||||
}, Open ]]
|
||||
}, Closed]],
|
||||
}, Open ]],
|
||||
|
||||
Cell[CellGroupData[{
|
||||
|
||||
@ -4429,7 +4433,7 @@ Cell[BoxData[
|
||||
0292b07355a3"]
|
||||
}, Open ]]
|
||||
}, Closed]]
|
||||
}, Closed]],
|
||||
}, Open ]],
|
||||
|
||||
Cell[CellGroupData[{
|
||||
|
||||
@ -5653,65 +5657,65 @@ Cell[3108, 99, 152, 3, 38, "Subsection",ExpressionUUID->"146f0b45-c767-44b4-adf3
|
||||
Cell[CellGroupData[{
|
||||
Cell[3285, 106, 167, 3, 45, "Subsubsection",ExpressionUUID->"85eac05c-0c0d-4570-9562-016c59c123c0"],
|
||||
Cell[3455, 111, 447, 12, 30, "Input",ExpressionUUID->"5e934c70-0bb3-4c28-a094-c1ba13c9aa1b"],
|
||||
Cell[3905, 125, 15855, 357, 1606, "Input",ExpressionUUID->"283f461f-fa73-44be-9b2e-3fccbe85020e"]
|
||||
}, Closed]],
|
||||
Cell[3905, 125, 16098, 361, 1627, "Input",ExpressionUUID->"283f461f-fa73-44be-9b2e-3fccbe85020e"]
|
||||
}, Open ]],
|
||||
Cell[CellGroupData[{
|
||||
Cell[19797, 487, 168, 3, 37, "Subsubsection",ExpressionUUID->"496a2a44-bf08-47c1-928f-5e9378cdcbe6"],
|
||||
Cell[19968, 492, 34689, 895, 1604, "Input",ExpressionUUID->"1f47c0ab-65f0-4e3d-b3bf-78a937e27006"]
|
||||
Cell[20040, 491, 168, 3, 45, "Subsubsection",ExpressionUUID->"496a2a44-bf08-47c1-928f-5e9378cdcbe6"],
|
||||
Cell[20211, 496, 34689, 895, 1604, "Input",ExpressionUUID->"1f47c0ab-65f0-4e3d-b3bf-78a937e27006"]
|
||||
}, Closed]]
|
||||
}, Closed]],
|
||||
}, Open ]],
|
||||
Cell[CellGroupData[{
|
||||
Cell[54706, 1393, 271, 4, 38, "Subsection",ExpressionUUID->"e9b6b4b3-0323-418a-aaa5-63000ac657a3"],
|
||||
Cell[54949, 1397, 271, 4, 54, "Subsection",ExpressionUUID->"e9b6b4b3-0323-418a-aaa5-63000ac657a3"],
|
||||
Cell[CellGroupData[{
|
||||
Cell[55002, 1401, 167, 3, 45, "Subsubsection",ExpressionUUID->"c2a68803-eb09-4af4-95e0-ded4fd26bba2"],
|
||||
Cell[55245, 1405, 167, 3, 45, "Subsubsection",ExpressionUUID->"c2a68803-eb09-4af4-95e0-ded4fd26bba2"],
|
||||
Cell[CellGroupData[{
|
||||
Cell[55194, 1408, 3016, 47, 56, "Input",ExpressionUUID->"517fe565-dbd4-4f72-9bce-30280a372548"],
|
||||
Cell[58213, 1457, 7766, 161, 1056, "Output",ExpressionUUID->"2be1012c-883f-42eb-b9e3-ba443f8e5e1d"]
|
||||
Cell[55437, 1412, 3016, 47, 56, "Input",ExpressionUUID->"517fe565-dbd4-4f72-9bce-30280a372548"],
|
||||
Cell[58456, 1461, 7766, 161, 1056, "Output",ExpressionUUID->"2be1012c-883f-42eb-b9e3-ba443f8e5e1d"]
|
||||
}, Open ]]
|
||||
}, Closed]],
|
||||
}, Open ]],
|
||||
Cell[CellGroupData[{
|
||||
Cell[66028, 1624, 168, 3, 37, "Subsubsection",ExpressionUUID->"e347b647-085c-4a7a-aacb-16cb902d6b69"],
|
||||
Cell[66271, 1628, 168, 3, 37, "Subsubsection",ExpressionUUID->"e347b647-085c-4a7a-aacb-16cb902d6b69"],
|
||||
Cell[CellGroupData[{
|
||||
Cell[66221, 1631, 1559, 31, 76, "Input",ExpressionUUID->"9326eaa0-341b-4e7e-b996-418c884cb254"],
|
||||
Cell[67783, 1664, 109780, 2764, 92, "Output",ExpressionUUID->"97c1e6af-851b-4074-9392-0292b07355a3"]
|
||||
Cell[66464, 1635, 1559, 31, 76, "Input",ExpressionUUID->"9326eaa0-341b-4e7e-b996-418c884cb254"],
|
||||
Cell[68026, 1668, 109780, 2764, 92, "Output",ExpressionUUID->"97c1e6af-851b-4074-9392-0292b07355a3"]
|
||||
}, Open ]]
|
||||
}, Closed]]
|
||||
}, Closed]],
|
||||
}, Open ]],
|
||||
Cell[CellGroupData[{
|
||||
Cell[177624, 4435, 152, 3, 38, "Subsection",ExpressionUUID->"a0eea47c-0908-49f4-87f8-8a7d458525f2"],
|
||||
Cell[177779, 4440, 2808, 53, 113, "Input",ExpressionUUID->"c94fe3f6-bb2b-425b-9436-cceb389f4f54"],
|
||||
Cell[180590, 4495, 8151, 180, 281, "Input",ExpressionUUID->"ce9a37c9-f290-4ff9-8e20-fb2ac069191f"],
|
||||
Cell[188744, 4677, 129, 3, 28, "Input",ExpressionUUID->"afe9eaa6-d491-4b7a-be7d-51d4faa79596"]
|
||||
Cell[177867, 4439, 152, 3, 54, "Subsection",ExpressionUUID->"a0eea47c-0908-49f4-87f8-8a7d458525f2"],
|
||||
Cell[178022, 4444, 2808, 53, 113, "Input",ExpressionUUID->"c94fe3f6-bb2b-425b-9436-cceb389f4f54"],
|
||||
Cell[180833, 4499, 8151, 180, 281, "Input",ExpressionUUID->"ce9a37c9-f290-4ff9-8e20-fb2ac069191f"],
|
||||
Cell[188987, 4681, 129, 3, 28, "Input",ExpressionUUID->"afe9eaa6-d491-4b7a-be7d-51d4faa79596"]
|
||||
}, Closed]]
|
||||
}, Open ]],
|
||||
Cell[CellGroupData[{
|
||||
Cell[188922, 4686, 351, 9, 68, "Section",ExpressionUUID->"031beb2c-3612-4398-bbed-82451a91c66a"],
|
||||
Cell[189165, 4690, 351, 9, 68, "Section",ExpressionUUID->"031beb2c-3612-4398-bbed-82451a91c66a"],
|
||||
Cell[CellGroupData[{
|
||||
Cell[189298, 4699, 156, 3, 54, "Subsection",ExpressionUUID->"e797c147-2261-4ad9-bf30-a876fe039a42"],
|
||||
Cell[189457, 4704, 475, 11, 33, "Text",ExpressionUUID->"adf832dd-e1af-42ec-b58c-cbbbe9c3192b"],
|
||||
Cell[189935, 4717, 480, 12, 196, "Text",ExpressionUUID->"c1f07e0a-8d48-41b9-a295-c059851cd566"]
|
||||
Cell[189541, 4703, 156, 3, 54, "Subsection",ExpressionUUID->"e797c147-2261-4ad9-bf30-a876fe039a42"],
|
||||
Cell[189700, 4708, 475, 11, 33, "Text",ExpressionUUID->"adf832dd-e1af-42ec-b58c-cbbbe9c3192b"],
|
||||
Cell[190178, 4721, 480, 12, 196, "Text",ExpressionUUID->"c1f07e0a-8d48-41b9-a295-c059851cd566"]
|
||||
}, Closed]],
|
||||
Cell[CellGroupData[{
|
||||
Cell[190452, 4734, 152, 3, 38, "Subsection",ExpressionUUID->"0b0b3775-588f-4d6e-8521-a48a2543bc88"],
|
||||
Cell[190607, 4739, 14419, 323, 1396, "Input",ExpressionUUID->"0fe9f196-cce7-4233-9666-614981e2b593"]
|
||||
Cell[190695, 4738, 152, 3, 38, "Subsection",ExpressionUUID->"0b0b3775-588f-4d6e-8521-a48a2543bc88"],
|
||||
Cell[190850, 4743, 14419, 323, 1396, "Input",ExpressionUUID->"0fe9f196-cce7-4233-9666-614981e2b593"]
|
||||
}, Open ]],
|
||||
Cell[CellGroupData[{
|
||||
Cell[205063, 5067, 271, 4, 54, "Subsection",ExpressionUUID->"29d9a581-07ec-4f13-a8a0-7566f2d2f79d"],
|
||||
Cell[205306, 5071, 271, 4, 54, "Subsection",ExpressionUUID->"29d9a581-07ec-4f13-a8a0-7566f2d2f79d"],
|
||||
Cell[CellGroupData[{
|
||||
Cell[205359, 5075, 3156, 50, 56, "Input",ExpressionUUID->"a64c1c75-5181-46a3-916b-6c0d8d53cd2a"],
|
||||
Cell[208518, 5127, 12202, 265, 894, "Output",ExpressionUUID->"36194225-fc0f-451b-93f7-bb2197cefcef"]
|
||||
Cell[205602, 5079, 3156, 50, 56, "Input",ExpressionUUID->"a64c1c75-5181-46a3-916b-6c0d8d53cd2a"],
|
||||
Cell[208761, 5131, 12202, 265, 894, "Output",ExpressionUUID->"36194225-fc0f-451b-93f7-bb2197cefcef"]
|
||||
}, Open ]],
|
||||
Cell[220735, 5395, 147, 3, 52, "Input",ExpressionUUID->"91058d2c-e268-4c8b-8ff4-d01b8a02c12e"]
|
||||
Cell[220978, 5399, 147, 3, 52, "Input",ExpressionUUID->"91058d2c-e268-4c8b-8ff4-d01b8a02c12e"]
|
||||
}, Closed]]
|
||||
}, Open ]],
|
||||
Cell[CellGroupData[{
|
||||
Cell[220931, 5404, 164, 3, 67, "Section",ExpressionUUID->"5e574607-3b56-4320-867c-484c37c5330b"],
|
||||
Cell[221174, 5408, 164, 3, 67, "Section",ExpressionUUID->"5e574607-3b56-4320-867c-484c37c5330b"],
|
||||
Cell[CellGroupData[{
|
||||
Cell[221120, 5411, 152, 3, 54, "Subsection",ExpressionUUID->"1c76f8e7-0977-47de-b4f9-95febd6ffe98"],
|
||||
Cell[221275, 5416, 2921, 65, 241, "Input",ExpressionUUID->"1606e71a-fdd3-4bff-84a4-4cf2d64faef5"],
|
||||
Cell[221363, 5415, 152, 3, 54, "Subsection",ExpressionUUID->"1c76f8e7-0977-47de-b4f9-95febd6ffe98"],
|
||||
Cell[221518, 5420, 2921, 65, 241, "Input",ExpressionUUID->"1606e71a-fdd3-4bff-84a4-4cf2d64faef5"],
|
||||
Cell[CellGroupData[{
|
||||
Cell[224221, 5485, 3030, 47, 52, "Input",ExpressionUUID->"4b815da6-1ca4-49fb-9f5e-99820f6623b2"],
|
||||
Cell[227254, 5534, 3424, 79, 200, "Output",ExpressionUUID->"37fab670-976c-41e6-a633-c9de5012fcd2"]
|
||||
Cell[224464, 5489, 3030, 47, 52, "Input",ExpressionUUID->"4b815da6-1ca4-49fb-9f5e-99820f6623b2"],
|
||||
Cell[227497, 5538, 3424, 79, 200, "Output",ExpressionUUID->"37fab670-976c-41e6-a633-c9de5012fcd2"]
|
||||
}, Open ]]
|
||||
}, Open ]]
|
||||
}, Open ]]
|
||||
|
||||
Loading…
Reference in New Issue
Block a user