Initialization

Needs["MaTeX`"];
SetOptions[MaTeX,"Preamble"->{"\\usepackage{amssymb,amsmath,latexsym,amsfonts,amsthm,mathpazo,xcolor,bm,mhchem}"}];

SetDirectory["~/Work/bse/sfBSE/output"];

Graphs for (Subscript[H, 2])

Loading data

coord=Import["seq","List"];
sfBSE={Import["sf_bse_first_excitation","List"],Import["sf_bse_third_excitation","List"],Import["sf_bse_fourth_excitation","List"],Import["sf_bse_fifth_excitation","List"],Import["sf_bse_sixth_excitation","List"],Import["sf_bse_seventh_excitation","List"],Import["sf_bse_eighth_excitation","List"]} ;

sfTDDFT={Import["sf_tddft_first_excitation","List"],Import["sf_tddft_third_excitation","List"],Import["sf_tddft_fourth_excitation","List"],Import["sf_tddft_fifth_excitation","List"],Import["sf_tddft_sixth_excitation","List"],Import["sf_tddft_seventh_excitation","List"],Import["sf_tddft_eighth_excitation","List"],Import["sf_tddft_ninth_excitation","List"],Import["sf_tddft_tenth_excitation","List"]} ;

sfCIS={Import["sf_cis_first_excitation","List"],Import["sf_cis_third_excitation","List"],Import["sf_cis_fourth_excitation","List"],Import["sf_cis_fifth_excitation","List"],Import["sf_cis_sixth_excitation","List"],Import["sf_cis_seventh_excitation","List"],Import["sf_cis_eighth_excitation","List"],Import["sf_cis_ninth_excitation","List"],Import["sf_cis_tenth_excitation","List"]} ;

eomCCSD= {Import["eom_cssd_first_excitation","List"],Import["eom_cssd_second_excitation","List"],Import["eom_cssd_third_excitation","List"],Import["eom_cssd_fourth_excitation","List"],Import["eom_cssd_fifth_excitation","List"],Import["eom_cssd_sixth_excitation","List"],Import["eom_cssd_seventh_excitation","List"],Import["eom_cssd_eighth_excitation","List"],Import["eom_cssd_ninth_excitation","List"],Import["eom_cssd_tenth_excitation","List"]} ;

CIS= {Import["cis_first_excitation","List"],Import["cis_second_excitation","List"],Import["cis_third_excitation","List"],Import["cis_fourth_excitation","List"],Import["cis_fifth_excitation","List"],Import["cis_sixth_excitation","List"],Import["cis_seventh_excitation","List"]} ;

TDDFT= {Import["tddft_first_excitation","List"],Import["tddft_second_excitation","List"],Import["tddft_third_excitation","List"],Import["tddft_fourth_excitation","List"],Import["tddft_fifth_excitation","List"],Import["tddft_sixth_excitation","List"],Import["tddft_seventh_excitation","List"]} ;

BSE={Import["bse_first_excitation","List"],Import["bse_second_excitation","List"],Import["bse_third_excitation","List"],Import["bse_fourth_excitation","List"],Import["bse_fifth_excitation","List"],Import["bse_sixth_excitation","List"],Import["bse_seventh_excitation","List"],Import["bse_eighth_excitation","List"],Import["bse_ninth_excitation","List"],Import["bse_tenth_excitation","List"]} ;

Plots

states={"B (^1)\!(Subscript[Σ, u]^(+))","EF (^1)(Subscript[Σ, g]^(+))","B' (^1)(Subscript[Σ, u]^(+))","EF (^1)(Subscript[Σ, g]^(+))","","","","","",""};
(*SFBSEcurve= ListPlot[Table[Transpose@{coord,sfBSE[[k+1]]-sfBSE[[1]]},{k,1,8}],Joined->False,PlotStyle->Directive[Blue,Thick,Dashed],PlotLegends->Placed[ {MaTeX["\\text{SF-BSE@G$_0$W$_0$@UHF}",FontSize->24]},Right]];
BSEcurve= ListPlot[Table[Transpose@{coord,BSE[[k]]},{k,1,5}],Joined->True,PlotStyle->Directive[Red,Dotted],PlotLegends->Placed[ {MaTeX["\\text{BSE@G$_0$W$_0$@UHF}",FontSize->24]},Right]];*)
EOMcurve = ListPlot[Table[Callout[Table[{coord[[k]],eomCCSD[[l,k]]},{k,1,Length[eomCCSD[[1,;;]]]}],states[[l]],{Scaled[0.04],After},Appearance->"Leader",LeaderSize->{{30,135 °,3},{30,Automatic}},(*Background->LightRed*)Frame->{{False,False},{True,True}},FrameMargins->6,LabelVisibility->Automatic,CalloutMarker->"OpenArrow","CalloutStyle"-> Black],{l,10}],Joined->True,PlotStyle->Black,PlotLegends->Placed[ {MaTeX["\\text{EOM-CCSD}",FontSize->24]},Right],PlotRange->All];

Show[
{EOMcurve},
Frame->True,
PlotLabel-> MaTeX["\\text{\\ce{H2}/cc-pVQZ}",FontSize->24],
FrameLabel-> {
MaTeX["R \\text{(\\ce{H-H})  (\\AA)}",FontSize->24],
MaTeX["\\Delta E \\text{ (\\ce{H-H})  (eV)}",FontSize->24]
},
FrameStyle->Directive[Black,Thick],
BaseStyle->20,
ImageSize->800,
PlotRange->{{0.4,4},{6,40}}];

excitation = {Import["eom_cssd_first_excitation","List"]*0.037+ Import["h2_energy_rhf","List"],Import["eom_cssd_second_excitation","List"]*0.037+ Import["h2_energy_rhf","List"],Import["eom_cssd_third_excitation","List"]*0.037+ Import["h2_energy_rhf","List"],Import["eom_cssd_fourth_excitation","List"]*0.037+ Import["h2_energy_rhf","List"],
Import["eom_cssd_fifth_excitation","List"]*0.037+ Import["h2_energy_rhf","List"],
Import["eom_cssd_sixth_excitation","List"]*0.037+ Import["h2_energy_rhf","List"],
Import["eom_cssd_seventh_excitation","List"]*0.037+ Import["h2_energy_rhf","List"],
Import["eom_cssd_eighth_excitation","List"]*0.037+ Import["h2_energy_rhf","List"],
Import["eom_cssd_ninth_excitation","List"]*0.037+ Import["h2_energy_rhf","List"],
Import["eom_cssd_tenth_excitation","List"]*0.037+ Import["h2_energy_rhf","List"]} ;

ListPlot[Table[Table[{coord[[k]],excitation[[l,k]]},{k,1,Length[excitation[[1,;;]]]}],{l,10}],PlotRange->{{0.3,4},{-1.1,0.1}},ImageSize->800,Joined->True]

BSE / SF-BSE

eomCCSDcurve = {Import["eom_cssd_first_excitation","List"],
{17.1259`,16.7368`,16.3804`,16.0557`,15.7604`,15.4911`,15.2443`,15.0173`,14.8082`,14.6152`,14.4366`,14.2703`,14.1135`,13.9623`,13.8107`,13.6482`,13.4556`,13.2006`,12.8531`,12.427`,11.9705`,11.5207`,11.096`,10.704`,10.3471`,10.0256`,9.7387`,9.4847`,9.2619`,9.0683`,8.9019`,8.7605`,8.642`,8.5445`,8.4659`,8.4045`,8.3583`,8.3258`,8.3054`,8.2958`,8.2956`,8.3036`,8.319`,8.3406`,8.3677`,8.3996`,8.4355`,8.4749`,8.5173`,8.5621`,8.6091`,8.6578`,8.7079`,8.7591`,8.8112`,8.864`,8.9172`,8.9707`,9.0243`,9.0779`,9.1315`,9.1848`,9.2378`,9.2905`,9.3427`,9.3944`,9.4455`,9.4961`,9.546`,9.5952`,9.6437`},

{29.9966`,29.3567`,28.6078`,27.831`,27.0112`,26.1149`,25.1141`,24.0176`,22.8688`,21.7154`,20.5913`,19.5163`,18.5015`,17.6072`,16.6802`,15.8898`,15.2002`,14.6414`,14.241`,13.9823`,13.814`,13.6959`,13.6063`,13.5346`,13.4752`,13.4251`,13.3828`,13.3471,13.3172`,13.2924`,13.2718`,13.2545`,13.2393`,13.2254`,13.2122`,13.1994`,13.1869`,13.175`,13.1639`,13.154`,13.1454`,13.1383`,13.1327`,13.1284`,13.1251`,13.1225`,13.1202`,13.1177`,13.1147`,13.1108`,13.1057`,13.099`,13.0906`,13.0806`,13.0689`,13.0555`,13.0408`,13.0249`,13.008`,12.9903`,12.9722`,12.9538`,12.9352`,12.9168`,12.8987`,12.8808`,12.8634`,12.8466`,12.8303`,12.8146`,12.7997`}};

sfbsecurve ={ Import["sf_bse_third_excitation","List"]-Import["sf_bse_first_excitation","List"],Import["sf_bse_fourth_excitation","List"]-Import["sf_bse_first_excitation","List"],
{29.398034000000003`,28.726195`,28.044489`,27.360522`,26.668025999999998`,25.936897000000002`,25.100713`,24.112033`,23.003658`,21.85523`,20.72454`,19.6682`,18.642626`,17.685062000000002`,16.775545`,15.942618`,15.185455000000001`,14.476172`,13.883774`,13.338804`,12.889056`,12.545318`,12.310389999999998`,12.160345999999999`,12.06564`,12.003448`,11.961651999999999`,11.933935`,11.916455000000001`,11.904384`,11.901889`,11.900995`,11.902735000000002`,11.905885999999999`,11.908143`,11.910037999999998`,11.911378`,11.912079`,11.915253`,11.917205`,11.904235`,11.89322`,11.885233999999999`,11.879926`,11.876878`,11.875306`,11.873833`,11.874023`,11.874219`,11.87437`,11.87429`,11.87354`,11.871781`,11.868776`,11.864408`,11.858719`,11.851832`,11.842494`,11.832707000000001`,11.821975`,11.810614`,11.798756`,11.786561`,11.774178`,11.761733`,11.749333`,11.73706`,11.724978`,11.713134`,11.701561`,11.690284`}}; 


ListPlot[Table[Table[{coord[[k]],eomCCSDcurve[[l,k]]},{k,1,Length[eomCCSDcurve[[1,;;]]]}],{l,3}],Joined->True,PlotRange->{{0.3,4},{0,40}},ImageSize->Full];

states1={"B (^1)\!(Subscript[Σ, u]^(+))","EF (^1)(Subscript[Σ, g]^(+))","EF (^1)(Subscript[Σ, g]^(+))"};

SFBSEcurve1= ListPlot[Table[Table[{coord[[k]],sfbsecurve[[l,k]]},{k,1,Length[sfbsecurve[[1,;;]]]}],{l,1,3}],Joined->True,PlotStyle->{Directive[Red,Dashed],Directive[Black,Dashed],Directive[Blue,Dashed]},PlotLegends->Placed[ {MaTeX["\\text{SF-BSE@G$_0$W$_0$@UHF}",FontSize->24]},Right],PlotRange->All];

BSEcurve1= ListPlot[Table[Table[{coord[[k]],BSE[[l,k]]},{k,1,Length[BSE[[1,;;]]]}],{l,1,4}],Joined->True,PlotStyle->{Directive[Purple],Directive[Pink],Directive[Cyan]},PlotLegends->Placed[ {MaTeX["\\text{BSE@G$_0$W$_0$@UHF}",FontSize->24]},Right],PlotRange->All];

EOMcurve1 = ListPlot[Table[Callout[Table[{coord[[k]],eomCCSDcurve[[l,k]]},{k,1,Length[eomCCSDcurve[[1,;;]]]}],states1[[l]],{Scaled[0.09],Below},Appearance->"Leader",LeaderSize->{{20,135 °,3},{1,Automatic}},(*Background->LightRed*)Frame->{{False,False},{True,True}},FrameMargins->6,LabelVisibility->Automatic,CalloutMarker->"OpenArrow","CalloutStyle"-> Black],{l,3}],Joined->True,PlotStyle->{Directive[Red],Directive[Black],Directive[Blue]},PlotLegends->Placed[ {MaTeX["\\text{B}~{}^1 \\Sigma_u^+",FontSize->24],MaTeX["\\text{E}~{}^1 \\Sigma_g^+",FontSize->24],MaTeX["\\text{F}~{}^1 \\Sigma_g^+",FontSize->24]},Right],PlotRange->All];

Show[
{EOMcurve1,SFBSEcurve1},
Frame->True,
PlotLabel-> MaTeX["\\text{\\ce{H2}/cc-pVQZ}",FontSize->24],
FrameLabel-> {
MaTeX["R \\text{(\\ce{H-H})  (\\AA)}",FontSize->24],
MaTeX["\\Delta E \\text{ (\\ce{H-H})  (eV)}",FontSize->24]
},
FrameStyle->Directive[Black,Thick],
BaseStyle->20,
ImageSize->800,
PlotRange->{{0.4,4},{6,30}}]

ListPlot[Table[Table[{coord[[k]],BSE[[l+1,k]]-BSE[[1,k]]},{k,1,Length[BSE[[1,;;]]]}],{l,1,6}],Joined->True,PlotStyle->{Directive[Purple],Directive[Pink],Directive[Cyan]},PlotLegends->Placed[ {MaTeX["\\text{BSE@G$_0$W$_0$@UHF}",FontSize->24]},Right],PlotRange->All];

newTest= {Import["eom_cssd_first_excitation","List"]};
newTest1={{17.1259`,16.7368`,16.3804`,16.0557`,15.7604`,15.4911`,15.2443`,15.0173`,14.8082`,14.6152`,14.4366`,14.2703`,14.1135`,13.9623`,13.8107`,13.6482`,13.4556`}};

newTest2= {{13.2006`,12.8531`,12.427`,11.9705`,11.5207`,11.096`,10.704`,10.3471`,10.0256`,9.7387`,9.4847`,9.2619`,9.0683`,8.9019`,8.7605`,8.642`,8.5445`,8.4659`,8.4045`,8.3583`,8.3258`,8.3054`,8.2958`,8.2956`,8.3036`,8.319`,8.3406`,8.3677`,8.3996`,8.4355`,8.4749`,8.5173`,8.5621`,8.6091`,8.6578`,8.7079`,8.7591`,8.8112`,8.864`,8.9172`,8.9707`,9.0243`,9.0779`,9.1315`,9.1848`,9.2378`,9.2905`,9.3427`,9.3944`,9.4455`,9.4961`,9.546`,9.5952`,9.6437`}};

newTest3={{29.9966`,29.3567`,28.6078`,27.831`,27.0112`,26.1149`,25.1141`,24.0176`,22.8688`,21.7154`,20.5913`,19.5163`,18.5015`,17.6072`,16.6802`,15.8898`,15.2002`,14.6414`,14.241`,13.9823`}};

newTest4={{13.814`,13.6959`,13.6063`,13.5346`,13.4752`,13.4251`,13.3828`,13.3471,13.3172`,13.2924`,13.2718`,13.2545`,13.2393`,13.2254`,13.2122`,13.1994`,13.1869`,13.175`,13.1639`,13.154`,13.1454`,13.1383`,13.1327`,13.1284`,13.1251`,13.1225`,13.1202`,13.1177`,13.1147`,13.1108`,13.1057`,13.099`,13.0906`,13.0806`,13.0689`,13.0555`,13.0408`,13.0249`,13.008`,12.9903`,12.9722`,12.9538`,12.9352`,12.9168`,12.8987`,12.8808`,12.8634`,12.8466`,12.8303`,12.8146`,12.7997`}};




newTestCurve=ListPlot[Table[Table[{coord[[k]],newTest[[l,k]]},{k,1,Length[newTest[[1,;;]]]}],{l,1}],Joined->True,PlotRange->{{0.3,4},{0,30}},Joined->True,PlotStyle->{Directive[Red],Directive[Black],Directive[Blue]},PlotLegends->Placed[ {MaTeX["\\text{B}~{}^1 \\Sigma_u^+",FontSize->24]},Right],PlotRange->All];

newTestCurve1=ListPlot[Table[Table[{coord[[k]],newTest1[[l,k]]},{k,1,Length[newTest1[[1,;;]]]}],{l,1}],Joined->True,PlotRange->{{0.3,4},{0,30}},Joined->True,PlotRange->{{0.3,4},{0,30}},Joined->True,PlotStyle->{Directive[Black],Directive[Black],Directive[Blue]},PlotLegends->Placed[ {MaTeX["\\text{E}~{}^1 \\Sigma_g^+",FontSize->24]},Right],PlotRange->All];

newTestCurve2=ListPlot[Table[Table[{coord[[k+17]],newTest2[[l,k]]},{k,1,Length[newTest2[[1,;;]]]}],{l,1}],Joined->True,PlotRange->{{0.3,4},{0,30}},Joined->True,PlotRange->{{0.3,4},{0,30}},Joined->True,PlotStyle->{Directive[Blue],Directive[Black],Directive[Blue]},PlotLegends->Placed[ {MaTeX["\\text{F}~{}^1 \\Sigma_u^+",FontSize->24]},Right],PlotRange->All];

newTestCurve3=ListPlot[Table[Table[{coord[[k]],newTest3[[l,k]]},{k,1,Length[newTest3[[1,;;]]]}],{l,1}],Joined->True,PlotRange->{{0.3,4},{0,30}},Joined->True,PlotRange->{{0.3,4},{0,30}},Joined->True,PlotStyle->{Directive[Blue],Directive[Black],Directive[Blue]},PlotRange->All];

newTestCurve4=ListPlot[Table[Table[{coord[[k+20]],newTest4[[l,k]]},{k,1,Length[newTest4[[1,;;]]]}],{l,1}],Joined->True,PlotRange->{{0.3,4},{0,30}},Joined->True,PlotRange->{{0.3,4},{0,30}},Joined->True,PlotStyle->{Directive[Black],Directive[Black],Directive[Blue]},PlotRange->All];

Show[{newTestCurve,newTestCurve1,newTestCurve2,newTestCurve3,newTestCurve4},Frame->True,
PlotLabel-> MaTeX["\\text{\\ce{H2}/cc-pVQZ}",FontSize->24],
FrameLabel-> {
MaTeX["R \\text{(\\ce{H-H})  (\\AA)}",FontSize->24],
MaTeX["\\Delta E \\text{ (\\ce{H-H})  (eV)}",FontSize->24]
},
FrameStyle->Directive[Black,Thick],
BaseStyle->20,
ImageSize->800,
PlotRange->{{0.4,4},{6,35}}]

SF-CIS / CIS

sfciscurve = {Import["sf_cis_third_excitation","List"]-Import["sf_cis_first_excitation","List"],Import["sf_cis_fourth_excitation","List"]-Import["sf_cis_first_excitation","List"],{28.7256`,28.136400000000002`,27.528100000000002`,26.9085`,26.2701`,25.5821`,24.8007`,23.901`,22.9055`,21.8671`,20.8335`,19.8342`,18.8848`,17.9934`,17.1639`,16.398899999999998`,15.700299999999999`,15.0711`,14.5158`,14.0426`,13.6631`,13.3845`,13.1981`,13.08`,13.0063`,12.9606`,12.9333`,12.9186`,12.9133`,12.915000000000001`,12.9216`,12.9316`,12.943299999999999`,12.955599999999999`,12.967500000000001`,12.9784`,12.9882`,12.997`,13.0051`,12.999600000000001`,12.9866`,12.9773`,12.9714`,12.9684`,12.9678`,12.9692`,12.9719`,12.975399999999999`,12.979199999999999`,12.9828`,12.9858`,12.988`,12.9889`,12.9884`,12.9865`,12.9833`,12.9786`,12.9726`,12.965599999999998`,12.9576`,12.9489`,12.9396`,12.9298`,12.9198`,12.9095`,12.8992`,12.8888`,12.878400000000001`,12.8682`,12.858`,12.847999999999999`}};



SFCIScurve1= ListPlot[Table[Table[{coord[[k]],sfciscurve[[l,k]]},{k,1,Length[sfCIS[[1,;;]]]}],{l,1,3}],Joined->True,PlotStyle->{Directive[Red,Dashed],Directive[Black,Dashed],Directive[Blue,Dashed]},PlotLegends->Placed[ {MaTeX["\\text{SF-CIS}",FontSize->24]},Right],PlotRange->All];

CIScurve= ListPlot[Table[Table[{coord[[k]],CIS[[l,k]]},{k,1,Length[CIS[[1,;;]]]}],{l,1,7}],Joined->True,PlotStyle->{Directive[Purple],Directive[Pink],Directive[Cyan]},PlotLegends->Placed[ {MaTeX["\\text{CIS}",FontSize->24]},Right],PlotRange->All];



Show[
{EOMcurve1,SFCIScurve1},
Frame->True,
PlotLabel-> MaTeX["\\text{\\ce{H2}/cc-pVQZ}",FontSize->24],
FrameLabel-> {
MaTeX["R \\text{(\\ce{H-H})  (\\AA)}",FontSize->24],
MaTeX["\\Delta E \\text{ (\\ce{H-H})  (eV)}",FontSize->24]
},
FrameStyle->Directive[Black,Thick],
BaseStyle->20,
ImageSize->800,
PlotRange->{{0.4,4},{6,30}}]

new5 = {{28.7256`,28.136400000000002`,27.528100000000002`,26.9085`,26.2701`,25.5821`,24.8007`,23.901`,22.9055`,21.8671`,20.8335`,19.8342`,18.8848`,17.9934`,17.1639`,16.398899999999998`,15.700299999999999`,15.0711`,14.5158`,14.0426`,13.6631`,13.3845`,13.1981`,13.08`,13.0063`,12.9606`,12.9333`,12.9186`,12.9133`,12.915000000000001`,12.9216`,12.9316`,12.943299999999999`,12.955599999999999`,12.967500000000001`,12.9784`,12.9882`,12.997`,13.0051`,12.999600000000001`,12.9866`,12.9773`,12.9714`,12.9684`,12.9678`,12.9692`,12.9719`,12.975399999999999`,12.979199999999999`,12.9828`,12.9858`,12.988`,12.9889`,12.9884`,12.9865`,12.9833`,12.9786`,12.9726`,12.965599999999998`,12.9576`,12.9489`,12.9396`,12.9298`,12.9198`,12.9095`,12.8992`,12.8888`,12.878400000000001`,12.8682`,12.858`,12.847999999999999`}};


ListPlot[Table[Table[{coord[[k]],new5[[l,k]]},{k,1,Length[new5[[1,;;]]]}],{l,1}],Joined->True,PlotRange->{{0.3,4},{0,30}},ImageSize->Full];
Length[new5[[1,;;]]];

SF-TDDFT / TDDFT

sftddftcurve = {Import["sf_tddft_third_excitation","List"]-Import["sf_tddft_first_excitation","List"],Import["sf_tddft_fourth_excitation","List"]-Import["sf_tddft_first_excitation","List"],{27.846200000000003`,27.276799999999998`,26.6959`,26.063599999999997`,25.3961`,24.665300000000002`,23.7149`,22.5088`,21.2352`,19.9973`,18.8241`,17.7228`,16.6929`,15.7323`,14.8375`,14.151`,13.2333`,12.519400000000001`,11.8633`,11.2688`,10.7505`,10.348`,10.1078`,9.991700000000002`,9.9322`,9.898`,9.8777`,9.866399999999999`,9.862`,9.8626`,9.867099999999999`,9.8739`,9.881499999999999`,9.8887`,9.8946`,9.898699999999998`,9.9011`,9.902000000000001`,9.9021`,9.901799999999998`,9.9014`,9.901`,9.9008`,9.9005`,9.899899999999999`,9.8985`,9.8959`,9.8918`,9.8857`,9.8773`,9.866599999999998`,9.8536`,9.8385`,9.8216`,9.803`,9.7833`,9.762699999999999`,9.741700000000002`,9.7205`,9.6995`,9.679`,9.659`,9.64`,9.6217`,9.6045`,9.5884`,9.5734`,9.5594`,9.5465`,9.5346`,9.523800000000001`}};


SFTDDFTcurve1= ListPlot[Table[Table[{coord[[k]],sftddftcurve[[l,k]]},{k,1,Length[sfTDDFT[[1,;;]]]}],{l,1,3}],Joined->True,PlotStyle->{Directive[Red,Dashed],Directive[Black,Dashed],Directive[Blue,Dashed]},PlotLegends->Placed[ {MaTeX["\\text{SF-TDDFT}",FontSize->24]},Right],PlotRange->All];

TDDFTcurve= ListPlot[Table[Table[{coord[[k]],TDDFT[[l,k]]},{k,1,Length[TDDFT[[1,;;]]]}],{l,1,6}],Joined->True,PlotStyle->{Directive[Purple],Directive[Pink],Directive[Cyan]},PlotLegends->Placed[ {MaTeX["\\text{TDDFT}",FontSize->24]},Right],PlotRange->All];



Show[
{EOMcurve1,SFTDDFTcurve1},
Frame->True,
PlotLabel-> MaTeX["\\text{\\ce{H2}/cc-pVQZ}",FontSize->24],
FrameLabel-> {
MaTeX["R \\text{(\\ce{H-H})  (\\AA)}",FontSize->24],
MaTeX["\\Delta E \\text{ (\\ce{H-H})  (eV)}",FontSize->24]
},
FrameStyle->Directive[Black,Thick],
BaseStyle->20,
ImageSize->800,
PlotRange->{{0.4,4},{3,30}}]

Import["sf_tddft_fifth_excitation","List"]-Import["sf_tddft_first_excitation","List"];

Import["sf_tddft_eighth_excitation","List"]-Import["sf_tddft_first_excitation","List"];

new6 = {Import["sf_tddft_fifth_excitation","List"]-Import["sf_tddft_first_excitation","List"],{27.846200000000003`,27.276799999999998`,26.6959`,26.063599999999997`,25.3961`,24.665300000000002`,23.7149`,22.5088`,21.2352`,19.9973`,18.8241`,17.7228`,16.6929`,15.7323`,14.8375`,14.151`,13.2333`,12.519400000000001`,11.8633`,11.2688`,10.7505`,10.348`,10.1078`,9.991700000000002`,9.9322`,9.898`,9.8777`,9.866399999999999`,9.862`,9.8626`,9.867099999999999`,9.8739`,9.881499999999999`,9.8887`,9.8946`,9.898699999999998`,9.9011`,9.902000000000001`,9.9021`,9.901799999999998`,9.9014`,9.901`,9.9008`,9.9005`,9.899899999999999`,9.8985`,9.8959`,9.8918`,9.8857`,9.8773`,9.866599999999998`,9.8536`,9.8385`,9.8216`,9.803`,9.7833`,9.762699999999999`,9.741700000000002`,9.7205`,9.6995`,9.679`,9.659`,9.64`,9.6217`,9.6045`,9.5884`,9.5734`,9.5594`,9.5465`,9.5346`,9.523800000000001`}};


ListPlot[Table[Table[{coord[[k]],new6[[l,k]]},{k,1,Length[new6[[1,;;]]]}],{l,2}],Joined->True,PlotRange->{{0.3,4},{0,30}},ImageSize->Full];
Length[new6[[2,;;]]];

SetDirectory["~/Work/Quack/output/h2_bse_no_TDA"];

BSEnoTDA={Import["bse_no_TDA_first_excitation","List"],Import["bse_no_TDA_second_excitation","List"],Import["bse_no_TDA_third_excitation","List"],Import["bse_no_TDA_fourth_excitation","List"],Import["bse_no_TDA_fifth_excitation","List"],Import["bse_no_TDA_sixth_excitation","List"],Import["bse_no_TDA_seventh_excitation","List"]}; 

ListPlot[Table[Table[{coord[[k]],BSEnoTDA[[l,k]]},{k,1,Length[BSEnoTDA[[1,;;]]]}],{l,1,7}],Joined->True,PlotStyle->{Directive[Purple],Directive[Pink],Directive[Cyan]},PlotLegends->Placed[ {MaTeX["\\text{BSE@G$_0$W$_0$@UHF}",FontSize->24]},Right],PlotRange->All,ImageSize->Full]

export2=Import["sf_cis_fourth_excitation","List"]-Import["sf_cis_first_excitation","List"];
Export["sf_cis2",export2,"List"];

export1=Import["sf_cis_third_excitation","List"]-Import["sf_cis_first_excitation","List"];
Export["sf_cis1",export1,"List"];

export3={28.7256`,28.136400000000002`,27.528100000000002`,26.9085`,26.2701`,25.5821`,24.8007`,23.901`,22.9055`,21.8671`,20.8335`,19.8342`,18.8848`,17.9934`,17.1639`,16.398899999999998`,15.700299999999999`,15.0711`,14.5158`,14.0426`,13.6631`,13.3845`,13.1981`,13.08`,13.0063`,12.9606`,12.9333`,12.9186`,12.9133`,12.915000000000001`,12.9216`,12.9316`,12.943299999999999`,12.955599999999999`,12.967500000000001`,12.9784`,12.9882`,12.997`,13.0051`,12.999600000000001`,12.9866`,12.9773`,12.9714`,12.9684`,12.9678`,12.9692`,12.9719`,12.975399999999999`,12.979199999999999`,12.9828`,12.9858`,12.988`,12.9889`,12.9884`,12.9865`,12.9833`,12.9786`,12.9726`,12.965599999999998`,12.9576`,12.9489`,12.9396`,12.9298`,12.9198`,12.9095`,12.8992`,12.8888`,12.878400000000001`,12.8682`,12.858`,12.847999999999999`}
Export["sf_cis3",export3,"List"];