Initialization

Needs["MaTeX`"]
SetOptions[MaTeX,"Preamble"->{"\\usepackage{amssymb,amsmath,latexsym,amsfonts,amsthm,xcolor,bm,mhchem}","\\definecolor{darkgreen}{RGB}{0, 180, 0}"}];

Cyclobutadiene

(Subscript[D, 2h])

Geometry

(Subscript[D, 2h]) geometry (in angstrom) obtained at the CC3(full)/aug-cc-pVTZ

C          -0.78248546      -0.67208001       0.00000000
  C           0.78248546      -0.67208001       0.00000000
  C          -0.78248546       0.67208001       0.00000000
  C           0.78248546       0.67208001       0.00000000
  H          -1.54227765      -1.43404123      -0.00000000
  H           1.54227765      -1.43404123       0.00000000
  H          -1.54227765       1.43404123       0.00000000
  H           1.54227765       1.43404123      -0.00000000

Data

Standard methods

(* %T1 (CC3/aug-cc-pVTZ)  98.7%, 95.0%, 0.84% *)

CBDD2h={
(* CC3 *)
{"CC3","6-31+G(d)",1.420,3.341,4.658},
{"","aug-cc-pVDZ",1.396,3.158,4.711},
{"","aug-cc-pVTZ",1.402,3.119,4.777},
{"","aug-cc-pVQZ",1.409,3.113,4.774},
(* CCSDT *)
{"CCSDT","6-31+G(d)",1.442,3.357,4.311},
{"","aug-cc-pVDZ",1.411,3.175,4.327},
{"","aug-cc-pVTZ",1.411,3.139,4.429},
(* CC4 *)
{"CC4","6-31+G(d)","",3.343,4.067},
{"CC4","aug-cc-pVDZ","",3.164,4.041},
(* CCSDTQ *)
 {"CCSDTQ","6-31+G(d)","",3.340,4.073},
(* CASSCF(4,4) *)
 {"SA2-CASSCF(4,4)","6-31+G(d)",1.662,4.657,4.439},
{"","aug-cc-pVDZ",1.672,4.563,4.448},
{"","aug-cc-pVTZ",1.670,4.546,4.441},
{"","aug-cc-pVQZ",1.671,4.549,4.440},
(* CASPT2(4,4) *)
 {"CASPT2(4,4)","6-31+G(d)",1.440,3.162,4.115},
{"","aug-cc-pVDZ",1.414,2.971,4.068},
{"","aug-cc-pVTZ",1.412,2.923,4.072},
{"","aug-cc-pVQZ",1.417,2.911,4.081},
(* XMS-CASPT2(4,4) *)
 {"XMS-CASPT2(4,4)","6-31+G(d)","","",4.151},
{"","aug-cc-pVDZ","","",4.105},
{"","aug-cc-pVTZ","","",4.114},
{"","aug-cc-pVQZ","","",4.125},
(* SC-NEVPT2(4,4) *)
 {"SC-NEVPT2(4,4)","6-31+G(d)",1.407,2.707,4.145},
{"","aug-cc-pVDZ",1.381,2.479,4.109},
{"","aug-cc-pVTZ",1.379,2.422,4.108},
{"","aug-cc-pVQZ",1.384,2.408,4.125},
(* PC-NEVPT2(4,4) *)
 {"PC-NEVPT2(4,4)","6-31+G(d)",1.409,2.652,4.120},
{"","aug-cc-pVDZ",1.384,2.424,4.084},
{"","aug-cc-pVTZ",1.382,2.368,4.083},
{"","aug-cc-pVQZ",1.387,2.353,4.091},
(* MRCI(4,4) *)
 {"MRCI(4,4)","6-31+G(d)",1.564,3.802,4.265},
{"","aug-cc-pVDZ",1.558,3.670,4.254},
{"","aug-cc-pVTZ",1.568,3.678,4.270},
{"","aug-cc-pVQZ",1.574,3.681,4.280},
(* CASSCF(12,12) *)
 {"SA2-CASSCF(12,12)","6-31+G(d)",1.675,3.924,4.220},
{"","aug-cc-pVDZ",1.685,3.856,4.221},
{"","aug-cc-pVTZ",1.686,3.844,4.217},
{"","aug-cc-pVQZ",1.687,3.846,4.216},
(* CASPT2(12,12) *)
 {"CASPT2(12,12)","6-31+G(d)",1.508,3.407,4.099},
{"","aug-cc-pVDZ",1.489,3.256,4.044},
{"","aug-cc-pVTZ",1.480,3.183,4.043},
{"","aug-cc-pVQZ",1.482,3.163,4.047},
(* XMS-CASPT2(12,12) *)
 {"XMS-CASPT2(12,12)","6-31+G(d)","","",4.111},
{"","aug-cc-pVDZ","","",4.056},
{"","aug-cc-pVTZ","","",4.059},
{"","aug-cc-pVQZ","","",4.065},
(* SC-NEVPT2(12,12) *)
 {"SC-NEVPT2(12,12)","6-31+G(d)",1.522,3.409,4.130},
{"","aug-cc-pVDZ",1.511,3.266,4.093},
{"","aug-cc-pVTZ",1.501,3.188,4.086},
{"","aug-cc-pVQZ",1.503,3.167,4.088},
(* PC-NEVPT2(12,12) *)
 {"PC-NEVPT2(12,12)","6-31+G(d)",1.487,3.296,4.103},
{"","aug-cc-pVDZ",1.472,3.141,4.064},
{"","aug-cc-pVTZ",1.462,3.063,4.056},
{"","aug-cc-pVQZ",1.464,3.043,4.059},
(* MRCI(12,12) *)
 {"MRCI(12,12)","6-31+G(d)","","",4.125},
(* CIPSI *)
 {"CIPSI","6-31+G(d)",Around[1.486 , 0.005],Around[3.348,0.024],Around[4.084,0.012]},
{"","aug-cc-pVDZ",Around[1.458,0.009],Around[3.187,0.035],Around[4.041,0.036]},
{"","aug-cc-pVTZ",Around[1.461,0.030],Around[3.142,0.035],Around[4.028,0.086]}
};

Spin-flip methods

CBDD2hSF=
{(* SF-CIS *)
 {"SF-CIS","6-31+G(d)",{0,0.0812},{0.1678+1.3467,2.0446},{2.5077+1.3467,0.0449},{4.0323+1.3467,0.0915}},
{"","aug-cc-pVDZ",{0,0.0829},{0.1842+1.3031,2.0497},{2.4177+1.3031,0.0549},{4.0452+1.3031,0.0946}},
{"","aug-cc-pVTZ",{0,0.0852},{0.2021+1.2700,2.0537},{2.4312+1.2700,0.0575},{4.0721+1.2700,0.0985}},
{"","aug-cc-pVQZ",{0,0.0855},{0.2039+1.2673,2.0541},{2.4342+1.2673,0.0579},{4.0750+1.2673,0.1001}},
(* SF-CIS(D) *)
(* SF-TD-B3LYP *)
 {"SF-TD-B3LYP","6-31+G(d)",{0,0.0103},{0.9898+0.7163,1.9901},{1.4945+0.7163,0.0272},{3.2768+0.7163,0.0166}},
{"","aug-cc-pVDZ",{0,0.0102},{0.9673+0.7383,1.9896},{1.4655+0.7383,0.0281},{3.2542+0.7383,0.0162}},
{"","aug-cc-pVTZ",{0,0.0108},{0.9826+0.7201,1.9890},{1.4788+0.7201,0.0299},{3.2679+0.7201,0.0168}},
{"","aug-cc-pVQZ",{0,0.0108},{0.9849+0.7182,1.9891},{1.4812+0.7182,0.0299},{3.2706+0.7182,0.0169}},
(* SF-TD-PBE0 *)
 {"SF-TD-PBE0","6-31+G(d)",{0,0.0115},{1.0782+0.6087,2.0018},{1.7051+0.6087,0.0173},{3.4805+0.6087,0.0179}},
{"","aug-cc-pVDZ",{0,0.0118},{1.0593+0.6251,2.0014},{1.6761+0.6251,0.0191},{3.4598+0.6251,0.0181}},
{"","aug-cc-pVTZ",{0,0.0126},{1.0852+0.5966,2.0013},{1.6994+0.5966,0.0209},{3.4848+0.5966,0.0191}},
{"","aug-cc-pVQZ",{0,0.0127},{1.0878+0.5940,2.0015},{1.7022+0.5940,0.0209},{3.4848+0.5940,0.0192}},
(* SF-TD-BHHLYP *)
 {"SF-TD-BHHLYP","6-31+G(d)",{0,0.0276},{0.5312+1.0209,2.0150},{1.7582+1.0209,0.0225},{3.4074+1.0209,0.0401}},
{"","aug-cc-pVDZ",{0,0.0278},{0.5216+1.0249,2.0161},{1.7186+1.0249,0.0245},{3.3968+1.0249,0.0401}},
{"","aug-cc-pVTZ",{0,0.0285},{0.5353+1.0049,2.0172},{1.7268+1.0049,0.0256},{3.4876+1.0049,0.0410}},
{"","aug-cc-pVQZ",{0,0.0286},{0.5374+1.0026,2.0173},{1.7296+1.0026,0.0257},{3.4123+1.0026,0.0412}},
(* SF-TD-M06-2X *)
 {"SF-TD-M06-2X","6-31+G(d)",{0,0.0281},{-0.4566+1.9337,2.0115},{0.9015+1.9337,0.0135},{2.4444+1.9337,0.0388}},
{"","aug-cc-pVDZ",{0,0.0282},{-0.4555+1.9224,2.0129},{0.8623+1.9224,0.0156},{2.4372+1.9224,0.0387}},
{"","aug-cc-pVTZ",{0,0.0288},{-0.3898+1.8515,2.0140},{0.9194+1.8515,0.0174},{2.5055+1.8515,0.0396}},
{"","aug-cc-pVQZ",{0,0.0288},{-0.4124+1.8706,2.0138},{0.9000+1.8706,0.0173},{2.4815+1.8706,0.0397}},
(* SF-TD-CAM-B3LYP *)
 {"SF-TD-CAM-B3LYP","6-31+G(d)",{0,0.0138},{0.9020+0.8479,1.9895},{1.4886+0.8479,0.0292},{3.2920+0.0228,0.0166}},
{"","aug-cc-pVDZ",{0,0.0140},{0.8835+0.8612,1.9901},{1.4615+0.8612,0.0310},{3.2791+0.8612,0.0230}},
{"","aug-cc-pVTZ",{0,0.0145},{0.8956+0.8469,1.9899},{1.4713+0.8469,0.0326},{3.2910+0.8469,0.0235}},
{"","aug-cc-pVQZ",{0,0.0146},{0.8974+0.8452,1.9899},{1.4733+0.8452,0.0327},{3.2931+0.8452,0.0236}},
 (*SF-TD-ωB97X-V *)
 {"SF-TD-ωB97X-V","6-31+G(d)",{0,0.0134},{0.7600+1.0505,1.9871},{1.3263+1.0505,0.0281},{3.1694+1.0505,0.0224}},
{"","aug-cc-pVDZ",{0,0.0142},{0.7418+1.0580,1.9868},{1.2979+1.0580,0.0328},{3.1586+1.0580,0.0234}},
{"","aug-cc-pVTZ",{0,0.0146},{0.7578+1.0390,1.9864},{1.3121+1.0390,0.0346},{3.1738+1.0390,0.0239}},
 (*SF-TD-M11 *)
 {"SF-TD-M11","6-31+G(d)",{0,0.0247},{-0.0363+1.6026,2.0082},{1.0842+1.6026,0.0185},{2.6893+1.6026,0.0416}},
{"","aug-cc-pVDZ",{0,0.0252},{-0.0338+1.5796,2.0104},{1.0604+1.5796,0.0227},{2.6876+1.5796,0.0436}},
{"","aug-cc-pVTZ",{0,0.0255},{-0.0198+1.5789,2.0112},{1.0721+1.5789,0.0231},{2.7212+1.5789,0.0447}},
{"","aug-cc-pVQZ",{0,0.0255},{-0.0040+1.5612,2.0114},{1.0889+1.5612,0.0220},{2.7374+1.5612,0.0435}},
(*SF-TD-LC-ωPBE08 *)
 {"SF-TD-LC-ωPBE08","6-31+G(d)",{0,0.0164},{1.2125+0.7048,1.9831},{1.7404+0.7048,0.0347},{3.6480+0.7048,0.0283}},
{"","aug-cc-pVDZ",{0,0.0180},{1.2069+0.6901,1.9848},{1.7246+0.6901,0.0416},{3.6554+0.6901,0.0304}},
{"","aug-cc-pVTZ",{0,0.0189},{1.2296+0.6671,1.9843},{1.7474+0.6671,0.0443},{3.6808+0.6671,0.0312}},
{"","aug-cc-pVQZ",{0,0.0189},{1.2316+0.6650,1.9846},{1.7495+0.6650,0.0442},{3.6828+0.6650,0.0313}},
(*SF-TD-B2PLYP *)
 {"SF-TD-B2PLYP","6-31+G(d)",{0,0.0307},{0.6056+0.9319,2.0173},{1.8951+0.9319,0.0247},{3.5301+0.9319,0.0441}},
{"","aug-cc-pVDZ",{0,0.0309},{0.5977+0.9336,2.0187},{1.8544+0.9336,0.0271},{3.5218+0.9336,0.0443}},
{"","aug-cc-pVTZ",{0,0.0318},{0.6151+0.9095,2.0200},{1.8664+0.9095,0.0284},{3.5387+0.9095,0.0454}},
(* SF-ADC(2)-s *)
 {"SF-ADC(2)-s","6-31+G(d)",{0,""},{0.208053+1.369355,""},{1.934013+1.369355,""},{2.826881+1.369355,""}},
{"","aug-cc-pVDZ",{0,""},{0.221852+1.290924,""},{1.825240+1.290924,""},{2.822946+1.290924,""}},
{"","aug-cc-pVTZ",{0,""},{0.229434+1.301218,""},{1.797447+1.301218,""},{2.829496+1.301218,""}},
{"","aug-cc-pVQZ",{0,""},{0.228423+1.315407,""},{1.785153+1.315407,""},{2.824823+1.315407,""}},
(* SF-ADC(2)-x *)
 {"SF-ADC(2)-x","6-31+G(d)",{0,""},{-0.503748+2.061201,""},{1.170812+2.061201,""},{1.666343+2.061201,""}},
{"","aug-cc-pVDZ",{0,""},{-0.501005+2.024877,""},{1.014360+2.024877,""},{1.655718+2.024877,""}},
{"","aug-cc-pVTZ",{0,""},{-0.486246+2.025630,""},{1.005678+2.025630,""},{1.677724+2.025630,""}},
(* SF-ADC(3) *)
 {"SF-ADC(3)","6-31+G(d)",{0,""},{-0.177101+1.612001,""},{1.739502+1.612001,""},{2.630312+1.612001,""}},
{"","aug-cc-pVDZ",{0,""},{-0.169470+1.591304,""},{1.588302+1.591304,""},{2.616757+1.591304,""}},
{"","aug-cc-pVTZ",{0,""},{-0.168414+1.587260,""},{1.574672+1.587260,""},{2.636246+1.587260,""}},
(* SF-EOM-CCSD *)
 {"SF-EOM-CCSD","6-31+G(d)",{0,""},{0.0185+1.6443,""},{1.8709+1.6443,""},{2.6311+1.6443,""}},
 {"","aug-cc-pVDZ",{0,""},{0.0201+1.5905,""},{1.7242+1.5905,""},{2.2655+1.5905,""}},
 {"","aug-cc-pVTZ",{0,""},{0.0246+1.5845,""},{1.7085+1.5845,""},{2.6605+1.5845,""}},
(* SF-EOM-CCSD *)
 {"SF-EOM-CC(2,3)","6-31+G(d)",{0,""},{-0.2682+1.7587,""},{1.5740+1.7587,""},{2.3020+1.7587,""}},
 {"","aug-cc-pVDZ",{0,""},{-0.2976+1.7616,""},{1.3945+1.7616,""},{2.2655+1.7616,""}}
(* SF-XX *)
 (*{"SF-XX","6-31+G(d)",{,},{,},{,},{,}},
{"","aug-cc-pVDZ",{,},{,},{,},{,}},
{"","aug-cc-pVTZ",{,},{,},{,},{,}},
{"","aug-cc-pVQZ",{,},{,},{,},{,}}*)
};

Table of excitation energies

Standard methods

TableForm[CBDD2h,
TableHeadings->{None,{"Method","Basis","1 (^3)(Subscript[B, 1  g])","1 (^1)(Subscript[B, 1  g])","2 (^1)(Subscript[A, g])"}}, TableAlignments->Left]

Spin-flip methods

TableForm[SetAccuracy[CBDD2hSF,4],
TableHeadings->{None,{"Method","Basis","1 (^1)(Subscript[A, g])","1 (^3)(Subscript[B, 1  g])","1 (^1)(Subscript[B, 1  g])","2 (^1)(Subscript[A, g])"}}, TableAlignments->Left]
Export["tabSF.png",%];

Graph

ΔΕ=Table[CBDD2h[[;;,k]],{k,2,12}];
state=CBDD2h[[;;,1]];
method={"SF-TDB3LYP","SF-TDBH\\&HLYP","SF-CIS","SF-BSE@G$_0$W$_0$","SF-dBSE@G$_0$W$_0$","SF-ADC(2)-s","SF-ADC(2)-x","SF-ADC(3)","EOM-SF-CCSD","EOM-SF-CCSD(fT)","EOM-SF-CCSD(dT)"};
color={Red,Red,Red,Purple,Blue,Blue,Orange,Orange,Orange,Black,Black,Black};

Show[{
ListPlot[Table[Callout[Table[{2m-3/2,ΔΕ[[m,k]]},{m,Length[ΔΕ]}],state[[k]]],{k,3}],Joined->True,PlotStyle->{{LightGreen,Thickness[0.01]},{LightOrange,Thickness[0.01]},{LightRed,Thickness[0.01]},{LightPurple,Thickness[0.01]}}]
,
Show[
Table[Plot[If[2m-2≤x≤2m-1,ΔΕ[[m]]],{x,0,2Length[ΔΕ]-1},PlotStyle->Directive[Thick,color[[m]]]],{m,Length[ΔΕ]}]
]
},
PlotLabel->MaTeX["\\text{CBD (D$_{2h}$)}",FontSize->30],
Frame->True,Axes->False,PlotRange->{{-0.5,21.5},{1,5.6}},GridLines->{{5.5,7.5,11.5,17.5,23.5},Automatic},FrameTicks->{{Automatic,None},{Table[{2k-3/2,Rotate[MaTeX["\\text{"<>method[[k]]<>"}",FontSize->20],π/2]},{k,Length[method]}],None}},
BaseStyle->16,PlotRangePadding->0,FrameStyle->Directive[Thick,16,Black],AspectRatio->1,FrameLabel->{None,MaTeX["\\text{Excitation energy (eV)}",FontSize->24]},ImageSize->700]

`

(Subscript[D, 4h])

Geometry

(Subscript[D, 4h]) geometry (in angstrom) obtained at the RO-CCSD(T)(full)/aug-cc-pVTZ

C     0.000000    1.017702    0.000000
C     1.017702   -0.000000    0.000000
C    -1.017702    0.000000    0.000000
C    -0.000000   -1.017702    0.000000
H     0.000000    2.092429    0.000000
H     2.092429   -0.000000    0.000000
H    -0.000000   -2.092429    0.000000
H    -2.092429    0.000000    0.000000

Data

CBDD4h={
(* CCSD *)
{"CCSD","6-31+G(d)",0.148,1.788,""},
{"","aug-cc-pVDZ",0.100,1.650,""},
{"","aug-cc-pVTZ",0.085,1.600,""},
{"","aug-cc-pVQZ",0.084,1.588,""},
(* CC3 *)
{"CC3","6-31+G(d)","",1.809,2.836},
{"","aug-cc-pVDZ","",1.695,2.646},
{"","aug-cc-pVTZ","",1.662,2.720},
(* CCSDT *)
{"CCSDT","6-31+G(d)",0.210,1.751,2.565},
{"","aug-cc-pVDZ",0.165,1.659,2.450},
{"","aug-cc-pVTZ",0.149,1.631,2.537},
(*{"","aug-cc-pVQZ","","",""},*)
{"CC4","6-31+G(d)","",1.604,2.121},
{"","aug-cc-pVDZ","",1.539,1.934},
(* CCSDTQ *)
{"CCSDTQ","6-31+G(d)",0.205,1.593,2.134},
(*{"","aug-cc-pVDZ","","",""},
{"","aug-cc-pVTZ","","",""},
{"","aug-cc-pVQZ","","",""},*)
(* SA2-CASSCF(4,4) *)
{"SA2-CASSCF(4,4)","6-31+G(d)",0.447,2.257,3.549},
{"","aug-cc-pVDZ",0.438,2.240,3.443},
{"","aug-cc-pVTZ",0.434,2.234,3.424},
{"","aug-cc-pVQZ",0.435,2.235,3.427},
(* CASPT2(4,4) *)
{"CASPT2(4,4)","6-31+G(d)",0.176,1.588,1.899},
{"","aug-cc-pVDZ",0.137,1.540,1.708},
{"","aug-cc-pVTZ",0.128,1.506,1.635},
{"","aug-cc-pVQZ",0.128,1.498,1.612},
(* SC-NEVPT2(4,4) *)
{"SC-NEVPT2(4,4)","6-31+G(d)",0.083,1.520,1.380},
{"","aug-cc-pVDZ",0.037,1.465,1.140},
{"","aug-cc-pVTZ",0.024,1.428,1.055},
{"","aug-cc-pVQZ",0.024,1.420,1.030},
(* PC-NEVPT2(4,4) *)
{"PC-NEVPT2(4,4)","6-31+G(d)",0.085,1.496,1.329},
{"","aug-cc-pVDZ",0.039,1.440,1.088},
{"","aug-cc-pVTZ",0.026,1.403,1.003},
{"","aug-cc-pVQZ",0.026,1.395,0.977},
(* MRCI(4,4) *)
{"MRCI(4,4)","6-31+G(d)",0.297,1.861,2.571},
{"","aug-cc-pVDZ",0.273,1.823,2.419},
{"","aug-cc-pVTZ",0.271,1.824,2.415},
{"","aug-cc-pVQZ",0.273,1.825,2.413},
(* SA2-CASSCF(12,12) *)
{"SA2-CASSCF(12,12)","6-31+G(d)",0.386,1.974,2.736},
{"","aug-cc-pVDZ",0.374,1.947,2.649},
{"","aug-cc-pVTZ",0.370,1.943,2.634},
{"","aug-cc-pVQZ",0.371,1.945,2.637},
(* CASPT2(12,12) *)
{"CASPT2(12,12)","6-31+G(d)",0.235,1.635,2.170},
{"","aug-cc-pVDZ",0.203,1.588,2.015},
{"","aug-cc-pVTZ",0.183,1.538,1.926},
{"","aug-cc-pVQZ",0.179,1.522,1.898},
(* SC-NEVPT2(12,12) *)
{"SC-NEVPT2(12,12)","6-31+G(d)",0.218,1.644,2.143},
{"","aug-cc-pVDZ",0.189,1.600,1.991},
{"","aug-cc-pVTZ",0.165,1.546,1.892},
{"","aug-cc-pVQZ",0.160,1.529,1.862},
(* PC-NEVPT2(12,12) *)
{"PC-NEVPT2(12,12)","6-31+G(d)",0.189,1.579,2.020},
{"","aug-cc-pVDZ",0.156,1.530,1.854},
{"","aug-cc-pVTZ",0.131,1.476,1.756},
{"","aug-cc-pVQZ",0.126,1.460,1.727},
(* CIPSI *)
 {"CIPSI","6-31+G(d)",Around[0.201,0.003],Around[1.602,0.007],Around[2.126,0.041]},
{"","aug-cc-pVDZ",Around[0.157,0.003],Around[1.587,0.005],Around[2.102,0.027]},
{"","aug-cc-pVTZ",Around[0.169,0.029],Around[1.630,0.045],""}
};

CBDD4hSF=
{(* SF-CIS *)
 {"SF-CIS","6-31+G(d)",{0,0.1087},{0.1675+0.1874,2.0439},{2.5542+0.1874,0.0370},{2.9140+0.1874,0.0365}},
{"","aug-cc-pVDZ",{0,0.1114},{0.1837+0.1342,2.0490},{2.4587+0.1342,0.0475},{2.9182+0.1342,0.0373}},
{"","aug-cc-pVTZ",{0,0.1138},{0.2018+0.1037,2.0530},{2.4721+0.1037,0.0500},{2.9492+0.1037,0.0391}},
{"","aug-cc-pVQZ",{0,0.1140},{0.2036+0.1023,2.0534},{2.4751+0.1023,0.0503},{2.9538+0.1023,0.0392}},
(* SF-CIS(D) *)
(* SF-TD-BLYP
 {"SF-TD-BLYP","6-31+G(d)",},
{"","aug-cc-pVDZ",},
{"","aug-cc-pVTZ",},
{"","aug-cc-pVQZ",},*)
(* SF-TD-B3LYP *)
 {"SF-TD-B3LYP","6-31+G(d)",{0,0.0139},{1.0028-1.0185,2.0056},{1.5059-1.0185,0.0110},{1.5604-1.0185,0.0110}},
{"","aug-cc-pVDZ",{0,0.0138},{0.9796-0.9983,2.0059},{1.4751-0.9983,0.0110},{1.5340-0.9983,0.0107}},
{"","aug-cc-pVTZ",{0,0.0144},{0.9954-1.0158,2.0065},{1.4882-1.0158,0.0116},{1.5488-1.0158,0.0112}},
{"","aug-cc-pVQZ",{0,0.0144},{0.9976-1.0180,2.0065},{1.4907-1.0180,0.0117},{1.5513-1.0180,0.0113}},
(* SF-TD-PBE0 *)
 {"SF-TD-PBE0","6-31+G(d)",{0,0.0166},{1.0887-1.1004,2.0078},{1.7184-1.1004,0.0105},{1.7895-1.1004,0.0104}},
{"","aug-cc-pVDZ",{0,0.0169},{1.0695-1.0858,2.0084},{1.6878-1.0858,0.0113},{1.7657-1.0858,0.0106}},
{"","aug-cc-pVTZ",{0,0.0177},{1.0960-1.1146,2.0093},{1.7112-1.1146,0.0121},{1.7912-1.1146,0.0115}},
{"","aug-cc-pVQZ",{0,0.0178},{1.0985-1.1170,2.0094},{1.7140-1.1170,0.0122},{1.7940-1.1170,0.0116}},
(* SF-TD-BHHLYP *)
 {"SF-TD-BHHLYP","6-31+G(d)",{0,0.0418},{0.5370-0.4734,2.0169},{1.7788-0.4734,0.0179},{1.9315-0.4734,0.0177}},
{"","aug-cc-pVDZ",{0,0.0421},{0.5269-0.4759,2.0182},{1.7364-0.4759,0.0200},{1.9131-0.4759,0.0175}},
{"","aug-cc-pVTZ",{0,0.0428},{0.5409-0.4955,2.0195},{1.7447-0.4955,0.0208},{1.9269-0.4955,0.0182}},
{"","aug-cc-pVQZ",{0,0.0429},{0.5431-0.4975,2.0196},{1.7476-0.4975,0.0209},{1.9300-0.4975,0.0183}},
(* SF-TD-M06-2X *)
 {"SF-TD-M06-2X","6-31+G(d)",{0,0.0463},{-0.4518+0.5533,2.0114},{0.9228+0.5533,0.0112},{1.0867+0.5533,0.0108}},
{"","aug-cc-pVDZ",{0,0.0466},{-0.4519+0.5380,2.0127},{0.8811+0.5380,0.0137},{1.0732+0.5380,0.0106}},
{"","aug-cc-pVTZ",{0,0.0471},{-0.3821+0.4602,2.0140},{0.9433+0.4602,0.0153},{1.1421+0.4602,0.0120}},
{"","aug-cc-pVQZ",{0,0.0474},{-0.4055+0.4847,2.0137},{0.9231+0.4847,0.0152},{1.1221+0.4847,0.0119}},
(* SF-TD-CAM-B3LYP *)
 {"SF-TD-CAM-B3LYP","6-31+G(d)",{0,0.0219},{0.9158-0.8952,2.0061},{1.4983-0.8952,0.0114},{1.5669-0.8952,0.0111}},
{"","aug-cc-pVDZ",{0,0.0222},{0.8964-0.8839,2.0075},{1.4691-0.8839,0.0126},{1.5504-0.8839,0.0111}},
{"","aug-cc-pVTZ",{0,0.0227},{0.9089-0.8986,2.0082},{1.4787-0.8986,0.0132},{1.5621-0.8986,0.0116}},
{"","aug-cc-pVQZ",{0,0.0228},{0.9107-0.9004,2.0083},{1.4808-0.9004,0.0132},{1.5642-0.9004,0.0116}},
 (*SF-TD-ωB97X-V *)
 {"SF-TD-ωB97X-V","6-31+G(d)",{0,0.0234},{0.7713-0.7309,2.0054},{1.3308-0.7309,0.0090},{1.4014-0.7309,0.0085}},
{"","aug-cc-pVDZ",{0,0.0243},{0.7530-0.7244,2.0074},{1.3007-0.7244,0.0113},{1.3888-0.7244,0.0092}},
{"","aug-cc-pVTZ",{0,0.0247},{0.7696-0.7431,2.0081},{1.3148-0.7431,0.0119},{1.4049-0.7431,0.0096}},{"","aug-cc-pVQZ",{0,0.0248},{0.7720-0.7455,2.0082},{1.3175-0.7455,0.0120},{1.4076-0.7455,0.0097}},
 (*SF-TD-M11 *)
 {"SF-TD-M11","6-31+G(d)",{0,0.0416},{-0.0343+0.1361,2.0087},{1.1004+0.1361,0.0139},{1.2378+0.1361,0.0137}},
{"","aug-cc-pVDZ",{0,0.0425},{-0.0289+0.1157,2.0111},{1.0806+0.1157,0.0166},{1.2461+0.1157,0.0138}},
{"","aug-cc-pVTZ",{0,0.0428},{-0.0157+0.0970,2.0117},{1.0908+0.0970,0.0169},{1.2617+0.0970,0.0138}},
{"","aug-cc-pVQZ",{0,0.0426},{0.0005+0.0794,2.0118},{1.1054+0.0794,0.0167},{1.2776+0.0794,0.0134}},
(*SF-TD-LC-ωPBE08 *)
 {"SF-TD-LC-ωPBE08","6-31+G(d)",{0,0.0300},{1.2290-1.1509,2.0066},{1.7439-1.1509,0.0103},{1.8138-1.1509,0.0095}},
{"","aug-cc-pVDZ",{0,0.0319},{1.2232-1.1633,2.0112},{1.7264-1.1633,0.0143},{1.8226-1.1633,0.0110}},
{"","aug-cc-pVTZ",{0,0.0327},{1.2465-1.1883,2.0124},{1.7489-1.1883,0.0153},{1.8467-1.1883,0.0118}},
{"","aug-cc-pVQZ",{0,0.0328},{1.2484-1.1902,2.0125},{1.7510-1.1902,0.0153},{1.8488-1.1902,0.0119}},
(*SF-TD-B2PLYP 
 {"SF-TD-B2PLYP","6-31+G(d)",},
{"","aug-cc-pVDZ",},
{"","aug-cc-pVTZ",},*)
(* SF-ADC(2)-s *)
 {"SF-ADC(2)-s","6-31+G(d)",{0,""},{0.200741+0.143834,""},{1.615869+0.143834,""},{1.951672+0.143834,""}},
{"","aug-cc-pVDZ",{0,""},{0.214450+0.054460,""},{1.601562+0.054460,""},{1.839252+0.054460,""}},
{"","aug-cc-pVTZ",{0,""},{0.222666+0.033673,""},{1.578746+0.033673,""},{1.810565+0.033673,""}},
{"","aug-cc-pVQZ"},
(* SF-ADC(2)-x *)
 {"SF-ADC(2)-x","6-31+G(d)",{0,""},{-0.486598+0.750402,""},{0.430900+0.750402,""},{1.221429+0.750402,""}},
{"","aug-cc-pVDZ",{0,""},{-0.485246+0.701437,""},{0.405620+0.701437,""},{1.058402+0.701437,""}},
{"","aug-cc-pVTZ",{0,""},{-0.470222+0.681740,""},{0.409219+0.681740,""},{1.049092+0.681740,""}},
(* SF-ADC(3) *)
 {"SF-ADC(3)","6-31+G(d)",{0,""},{-0.163307+0.286504,""},{1.363229+0.286504,""},{1.791624+0.286504,""}},
{"","aug-cc-pVDZ",{0,""},{-0.156094+0.244088,""},{1.326597+0.244088,""},{1.633507+0.244088,""}},
{"","aug-cc-pVTZ",{0,""},{-0.154926+0.234351,""},{1.341077+0.234351,""},{1.618891+0.234351,""}}
(* SF-EOM-CCSD 
 {"SF-EOM-CCSD","6-31+G(d)",},
 {"","aug-cc-pVDZ",},
 {"","aug-cc-pVTZ",},
(* SF-EOM-CCSD *)
 {"SF-EOM-CC(2,3)","6-31+G(d)",},
 {"","aug-cc-pVDZ",}
(* SF-XX *)
 (*{"SF-XX","6-31+G(d)",{,},{,},{,},{,}},
{"","aug-cc-pVDZ",{,},{,},{,},{,}},
{"","aug-cc-pVTZ",{,},{,},{,},{,}},
{"","aug-cc-pVQZ",{,},{,},{,},{,}}*)*)
};

Table of excitation energies

TableForm[SetAccuracy[CBDD4hSF,4],
TableHeadings->{None,{"Method","Basis","1\!\(\*SuperscriptBox[\(\\ \), \(1\)]\)(Subscript[B, 1  g])","1 (^3)(Subscript[A, 2  g])","1 (^1)(Subscript[A, 1  g])","1 (^1)(Subscript[B, 2  g])"}}, TableAlignments->Left]

TableForm[SetAccuracy[CBDD4h,4],
TableHeadings->{None,{"Method","Basis","1 (^3)(Subscript[A, 2  g])","1 (^1)(Subscript[A, 1  g])","1 (^1)(Subscript[B, 2  g])"}}, TableAlignments->Left]

Autoisomerisation

Data

Auto={
{"CASSCF(12,12)",10.19,10.75,11.59,11.62},
{"CASPT2(12,12)",7.24,7.53,8.51,8.71},
{"NEVPT2(12,12)",7.12,7.33,8.28,8.49},
{"CCSD",8.31,8.80,9.88,10.10},
{"CC3",6.59,6.89,7.88,8.06},
{"CCSDT",7.26,7.64,8.68,""},
{"CC4",7.40,7.78,"",""},
{"CCSDTQ",7.51,"","",""},
 {"CIPSI",Around[7.91 , 0.21],Around[8.58,0.14],"",""}
};

TableForm[SetAccuracy[Auto,3],
TableHeadings->{None,{"Method","6-31+G(d)","aug-cc-pVDZ","aug-cc-pVTZ","aug-cc-pVQZ"}}, TableAlignments->Left]

Spin-flip methods

AutoSF={
(*SF-CIS*)
{"SF-CIS",(-153.66326565+153.66747429)*627.5091809,(-153.67593114+153.68042752)*627.5091809,(-153.71018192+153.71564099)*627.5091809,(-153.71897059+153.72443385)*627.5091809},

(*SF-TD-BLYP*)
{"SF-TD-BLYP",(-154.54915957+154.58672843)*627.5091809,(-154.56355220+154.60119345)*627.5091809,(-154.60713863+154.64575345)*627.5091809,(-154.61843598+154.65703656)*627.5091809},

(*SF-TD-B3LYP*)
{"SF-TD-B3LYP",(-154.63612319+154.66614385)*627.5091809,(-154.64983891+154.68000617)*627.5091809,(-154.69008595+154.72127116)*627.5091809,(-154.70051522+154.73170498)*627.5091809},

(*SF-TD-PBE0*)
{"SF-TD-PBE0",(-154.44443911+154.47201946)*627.5091809,(-154.45975842+154.48741831)*627.5091809,(-154.49342299+154.52212826)*627.5091809,(-154.50345761+154.53214416)*627.5091809},

(*SF-TD-BHHLYP*)
{"SF-TD-BHHLYP",(-154.55635062+154.57531619)*627.509180,(-154.56921916+154.58846058)*627.509180,(-154.60625180+154.62653050)*627.509180,(-154.61588194+154.63616622)*627.509180},

(*SF-TD-M06-2X*)
{"SF-TD-M06-2X",(-154.60820972+154.62310192)*627.509180,(-154.62862731+154.64405669)*627.509180,(-154.66127918+154.67783353)*627.509180,(-154.67102565+154.68760574)*627.509180},

(*SF-TD-CAM-B3LYP*)
{"SF-TD-CAM-B3LYP",(-154.54266469+154.57168445)*627.509180,(-154.55611569+154.58528190)*627.509180,(-154.59673447+154.62697729)*627.509180,(-154.60720887+154.63744365)*627.509180},

(*SF-TD-wB97X-V*)
{"SF-TD-wB97X-V",(-154.59336359+154.62278545)*627.509180,(-154.60852651+154.63797921)*627.509180,(-154.64219264+154.67269733)*627.509180,(-154.65240885+154.68287894)*627.509180},

(*SF-TD-M11*)
{"SF-TD-M11",(-154.56267867+154.58041405)*627.509180,(-154.57878636+154.59533393)*627.509180,(-154.62786976+154.64584649)*627.509180,(-154.63719271+154.65502447)*627.509180},

(*SF-TD-B2PLYP*)
{"SF-TD-B2PLYP",(-154.30829625+154.32640924)*627.509180,(-154.32103373+154.33942962)*627.509180,(-154.35746882+154.37689835)*627.509180,""},

(*SF-TD-B2GPPLYP*)
{"SF-TD-B2GPPLYP",(-154.23096101+154.24508025)*627.509180,(-154.24355480+154.25798320)*627.509180,(-154.27910591+154.29456080)*627.509180,""},

(*SF-ADC2-s*)
{"SF-ADC2-s",(-154.1513498777+154.1620167826)*627.5091809,(-154.2001677843+154.2115594045)*627.5091809,(-154.3955261739+154.4092987964)*627.5091809,(-154.4812310714+154.4953400217)*627.5091809},

(*SF-ADC2-x*)
{"SF-ADC2-x",(-154.1736408370+154.1874416597)*627.5091809,(-154.2239437636+154.2385316773)*627.5091809,(-154.4193422119+154.4359204311)*627.5091809,""},

(*SF-TD-ADC3*)
{"SF-ADC3",(-154.1831506056+154.1959874239)*627.5091809,(-154.2361527267+154.2501051470)*627.5091809,(-154.4296710032+154.4449428950)*627.5091809,""},

(*SF-EOM-CCSD*)
{"SF-EOM-CCSD",(-154.18527273+154.19460762)*627.5091809,(-154.23430801+154.24429788)*627.5091809,(-154.35946588+154.37125480)*627.5091809}
};

TableForm[SetAccuracy[AutoSF,3],
TableHeadings->{None,{"Method","6-31+G(d)","aug-cc-pVDZ","aug-cc-pVTZ","aug-cc-pVQZ"}}, TableAlignments->Left]