Initialization

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

HaToeV=27.21138602;

Plots

Natural orbitals

dat=Import["/Users/loos/Dropbox/Manuscripts/benzene/benzene_noS2.dat"];
EHF=-230.7218191429;

SizeTitle=30;
SizeLabel=24;
SizeLegend=24;
PlotOptions={
Joined->True,
PlotTheme->"Detailed",
BaseStyle->18,
ImageSize->Large,
AspectRatio->1,
GridLines->Automatic,
PlotStyle->{
{Thick,Black},{Thick,Darker[Green]},{Thick,Red},{Thick,Blue}
},
PlotMarkers->"OpenMarkers"
};
start=9;
REF={{0.01,-863},{(10^9),-863}};
SCI=Table[{dat[[k,1]],(10^3)(dat[[k,2]]-EHF)},{k,start,Length[dat]}];
SCIPT2=Table[{dat[[k,1]],(10^3)(dat[[k,3]]-EHF)},{k,start,Length[dat]}];
SCIrPT2=Table[{dat[[k,1]],(10^3)(dat[[k,5]]-EHF)},{k,start,Length[dat]}];
ListLogLinearPlot[{
REF,SCI,SCIPT2,SCIrPT2
},
FrameLabel->{
MaTeX["\\text{Number of determinants}",FontSize->SizeLabel],
MaTeX["\\text{Correlation energy (m$E_h$)}",FontSize->SizeLabel]},
PlotLegends->Placed[LineLegend[{
MaTeX["\\text{$-863$ m$E_h$}",FontSize->SizeLegend],MaTeX["\\text{$\\Delta E_\\text{var.}$}",FontSize->SizeLegend],
MaTeX["\\text{$\\Delta E_\\text{var.} + E_\\text{PT2}$}",FontSize->SizeLegend],
MaTeX["\\text{$\\Delta E_\\text{var.} + E_\\text{rPT2}$}",FontSize->SizeLegend]
}],{Right,Top}],
PlotRange->{{(10^3),3 (10^8)},{-900,-400}},
PlotOptions,
Joined->False,
PlotRange->All
]

SizeTitle=30;
SizeLabel=24;
SizeLegend=24;
PlotOptions={
Joined->True,
PlotTheme->"Detailed",
BaseStyle->18,
ImageSize->Large,
AspectRatio->1,
GridLines->Automatic,
PlotStyle->{
{Thick,Black},{Thick,Blue},{Thick,Red},{Thick,Dashed,Green}
},
PlotMarkers->"OpenMarkers"
};
start=9;
nfit=4;
REF={{-1,-863},{0,-863}};
SCIPT2=Table[{dat[[k,3]]-dat[[k,2]],(10^3)(dat[[k,2]]-EHF)},{k,start,Length[dat]}];
fitPT2=Fit[Take[SCIPT2,-nfit],{1,x},x]
SCIrPT2=Table[{dat[[k,5]]-dat[[k,2]],(10^3)(dat[[k,2]]-EHF)},{k,start,Length[dat]}];
fitrPT2=Fit[Take[SCIrPT2,-nfit],{1,x},x]
Show[{
ListPlot[{
REF,SCIPT2,SCIrPT2
},
FrameLabel->{
MaTeX["\\text{$E_\\text{PT2}$ or $E_\\text{rPT2}$}",FontSize->SizeLabel],
MaTeX["\\text{Correlation energy (m$E_h$)}",FontSize->SizeLabel]},
PlotLegends->Placed[LineLegend[{
MaTeX["\\text{$-863$ m$E_h$}",FontSize->SizeLegend],
MaTeX["\\text{$\\Delta E_\\text{var.}$ vs $E_\\text{PT2}$}",FontSize->SizeLegend],
MaTeX["\\text{$\\Delta E_\\text{var.}$ vs $E_\\text{rPT2}$}",FontSize->SizeLegend]
}],{Right,Top}],
PlotOptions,
PlotRange->{{-0.20,0.0},{-600,-900}},
Joined->False
]
,
Plot[{fitPT2,fitrPT2},{x,-0.2,0},PlotStyle->{{Thick,Dashed,Blue},{Thick,Dashed,Red}}]
}]

Localized orbitals

dat=Import["/Users/loos/Dropbox/Manuscripts/benzene/benzene_noS2_local.dat"];
EHF=-230.7218191429;

SizeTitle=30;
SizeLabel=24;
SizeLegend=24;
PlotOptions={
Joined->True,
PlotTheme->"Detailed",
BaseStyle->18,
ImageSize->Large,
AspectRatio->1,
GridLines->Automatic,
PlotStyle->{
{Thick,Black},{Thick,Darker[Green]},{Thick,Red},{Thick,Blue}
},
PlotMarkers->"OpenMarkers"
};
start=9;
REF={{0.01,-863},{(10^9),-863}};
SCI=Table[{dat[[k,1]],(10^3)(dat[[k,2]]-EHF)},{k,start,Length[dat]}];
SCIPT2=Table[{dat[[k,1]],(10^3)(dat[[k,3]]-EHF)},{k,start,Length[dat]}];
SCIrPT2=Table[{dat[[k,1]],(10^3)(dat[[k,5]]-EHF)},{k,start,Length[dat]}];
ListLogLinearPlot[{
REF,SCI,SCIPT2,SCIrPT2
},
FrameLabel->{
MaTeX["\\text{Number of determinants}",FontSize->SizeLabel],
MaTeX["\\text{Correlation energy (m$E_h$)}",FontSize->SizeLabel]},
PlotLegends->Placed[LineLegend[{
MaTeX["\\text{$-863$ m$E_h$}",FontSize->SizeLegend],MaTeX["\\text{$\\Delta E_\\text{var.}$}",FontSize->SizeLegend],
MaTeX["\\text{$\\Delta E_\\text{var.} + E_\\text{PT2}$}",FontSize->SizeLegend],
MaTeX["\\text{$\\Delta E_\\text{var.} + E_\\text{rPT2}$}",FontSize->SizeLegend]
}],{Right,Top}],
PlotRange->{{(10^3),3 (10^8)},{-900,-400}},
PlotOptions,
Joined->False,
PlotRange->All
]
Export["fig1a.pdf",%];

SizeTitle=30;
SizeLabel=24;
SizeLegend=24;
PlotOptions={
Joined->True,
PlotTheme->"Detailed",
BaseStyle->18,
ImageSize->Large,
AspectRatio->1,
GridLines->Automatic,
PlotStyle->{
{Thick,Black},{Thick,Blue},{Thick,Red},{Thick,Dashed,Green}
},
PlotMarkers->"OpenMarkers"
};
start=9;
nfit=4;
REF={{-1,-863},{0,-863}};
SCIPT2=Table[{dat[[k,3]]-dat[[k,2]],(10^3)(dat[[k,2]]-EHF)},{k,start,Length[dat]}];
fitPT2=Fit[Take[SCIPT2,-nfit],{1,x},x]
SCIrPT2=Table[{dat[[k,5]]-dat[[k,2]],(10^3)(dat[[k,2]]-EHF)},{k,start,Length[dat]}];
fitrPT2=Fit[Take[SCIrPT2,-nfit],{1,x},x]
Show[{
ListPlot[{
REF,SCIPT2,SCIrPT2
},
FrameLabel->{
MaTeX["\\text{$E_\\text{PT2}$ or $E_\\text{rPT2}$}",FontSize->SizeLabel],
MaTeX["\\text{Correlation energy (m$E_h$)}",FontSize->SizeLabel]},
PlotLegends->Placed[LineLegend[{
MaTeX["\\text{$-863$ m$E_h$}",FontSize->SizeLegend],
MaTeX["\\text{$\\Delta E_\\text{var.}$ vs $E_\\text{PT2}$}",FontSize->SizeLegend],
MaTeX["\\text{$\\Delta E_\\text{var.}$ vs $E_\\text{rPT2}$}",FontSize->SizeLegend]
}],{Right,Top}],
PlotOptions,
PlotRange->{{-0.20,0.0},{-600,-900}},
Joined->False
]
,
Plot[{fitPT2,fitrPT2},{x,-0.2,0},PlotStyle->{{Thick,Dashed,Blue},{Thick,Dashed,Red}}]
}]
Export["fig1b.pdf",%];

24 128+24 128+24 10 128+40 24 128