Initialization

HaToeV=27.21138602;

SetDirectory["~/Dropbox/Manuscripts/CASPT3/Data"];

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

Error histograms

Sheet=4;

WFT={"CASPT2(IPEA)","CASPT2(NOIPEA)","CASPT3(IPEA)","CASPT3(NOIPEA)","SC-NEVPT2","PC-NEVPT2"};
MAE=Import["FCI-all.xlsx"][[Sheet,3;;286,39+{19,20,21,22,23,24}]];
graph=Table[
Show[{
Histogram[MAE[[;;,m]],20,"PDF",PlotTheme->"Scientific",BaseStyle->14,PlotRange->{{-1,+1},Automatic},FrameLabel->{"Error (eV)",None},ChartStyle->{Directive[Opacity[0.5],ColorData[1,"ColorList"][[m]]]},FrameTicks->{Automatic,None},FrameStyle->Directive[Thick,20,Black],PlotLabel->Style[WFT[[m]]<>" MAE: "<>ToString[SetAccuracy[Mean[Abs[DeleteCases[MAE[[;;,m]],""]]],3]]<>" eV",20]]
,
SmoothHistogram[DeleteCases[MAE[[;;,m]],""],Automatic,"PDF",PlotRange->{{-1,1},Automatic},PlotStyle->Directive[ColorData[1,"ColorList"][[m]],Thickness[0.01]],Filling->Bottom,PlotTheme->"Web"]
},ImageSize->300]
,{m,6}];
Grid[{graph[[1;;2]],graph[[3;;4]]},Spacings->{1,2}]
Export["PT2_vs_PT3.pdf",%];

Error wrt TBEs

Sheet=4;

WFT={"CASPT2(IPEA)","CASPT2(NOIPEA)","CASPT3(IPEA)","CASPT3(NOIPEA)","SC-NEVPT2","PC-NEVPT2"};
MAE=Import["FCI-all.xlsx"][[Sheet,3;;286,39+{19,20,21,22,23,24}]];
CASSCF=Table[{k,MAE[[k,1]]},{k,284}];
CASPT2IPEA=Table[{k,MAE[[k,2]]},{k,284}];
CASPT2NOIPEA=Table[{k,MAE[[k,3]]},{k,284}];
CASPT3IPEA=Table[{k,MAE[[k,4]]},{k,284}];
CASPT3NOIPEA=Table[{k,MAE[[k,5]]},{k,284}];
ListPlot[{CASPT2NOIPEA,CASPT3NOIPEA},
PlotTheme->"Scientific",FrameLabel->{"# excitation","Error (eV)"},PlotMarkers->"OpenMarkers",Joined->True,
ImageSize->1500,AspectRatio->1/6,PlotLegends->Placed[{(*"CASPT2(IPEA)",*)"CASPT2(NOIPEA)",(*"CASPT3(IPEA)",*)"CASPT3(NOIPEA)"},Right],
Frame->True,Axes->False,PlotRange->{{0,286},{-0.2,1}},GridLines->{Automatic,Automatic},
BaseStyle->20,FrameStyle->Directive[Thick,20,Black]]
(*Export["PT2_vs_PT3.pdf",%];*)

Table

tab=Import["FCI-all.xlsx"][[Sheet,3;;286,{1,2,5,7,8,9,11,13,19,20,21,22,23,24}]];
TableForm[Table[{IntegerPart[tab[[k,1]]],tab[[k,2]],"$"<>StringTrim[tab[[k,3]]]<>"("<>tab[[k,5]]<>")$",tab[[k,4]],tab[[k,6]],tab[[k,7]],tab[[k,8]],tab[[k,9]],tab[[k,10]],tab[[k,11]],tab[[k,12]],tab[[k,13]]},{k,Length[tab]}],TableHeadings->{ None,{"#","Molecule","Excitation","Nature","$\%T_1$","TBE","Safe?","CASSCF","CASPT2(IPEA)","CASPT2(NOIPEA)","CASPT3(IPEA)","CASPT3(NOIPEA)"}}]

Timings

timings={
{3.86 (10^6),1.49 (10^8),12.50,33.25},
{4.79 (10^6),2.04 (10^8),13.24,49.36},
{1.46 (10^7),1.82 (10^9),193.93,282.62},
{6.95 (10^6),6.38 (10^8),29.58,174.96}
};
tPT2=timings[[;;,{2,3}]];
tPT3=timings[[;;,{2,4}]];
ratio=Table[{tPT2[[k,1]],tPT2[[k,2]]/(tPT2[[k,2]]+tPT3[[k,2]])},{k,Length[tPT2]}];

ListPlot[{tPT2,tPT3},PlotMarkers->"OpenMarkers",PlotLegends->Automatic]

ListPlot[ratio,PlotMarkers->"OpenMarkers",PlotLegends->Automatic]