Initialization

HaToeV=27.21138602;

SizeLegend=1.5;

SetDirectory["~/Dropbox/Manuscripts/Mountain2/Data"];

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

Flush[file_,shift_:0]:=Module[{DataFile,nState,nData,nDet,var,pt2,rpt2,t1,t2,rt2,t3,t4,res,res2,extrap,extrapQuad,fit,fitQuad,FormFit,FormFitQuad,nFit,MaxPts,Quality},
(* Import data *)
DataFile=Import[StringJoin[file,".dat"],"Data"];
{nState,nData} ={DataFile[[1,1]],DataFile[[2,1]]};
nDet=DataFile[[3;;nData+2,1]];
var=Table[DataFile[[nData+2+k]],{k,nData}];
pt2=Table[DataFile[[2nData+2+k,l]],{k,nData},{l,1,Length[DataFile[[2nData+2+k]]],2}];
rpt2=Table[DataFile[[3nData+2+k,l]],{k,nData},{l,1,Length[DataFile[[3nData+2+k]]],2}];

(* Compute excitation energies *)
nFit=2; MaxPts=5;
t1=Table[var[[k]][[Ordering[pt2[[k]]]]],{k,nData}];
t2=Table[Sort[pt2[[k]]],{k,nData}];
(*rt2=Table[Sort[rpt2[[k]]],{k,nData}];*)
(*Print["Sorted PT2 energies"];Print[TableForm[t2]];*)
(*Print["Data to be extrapolated"];Print[TableForm[Table[{SetAccuracy[t1[[k,n]],5],SetAccuracy[t2[[k,n]],5]},{n,nState},{k,nData-10,nData}]]];*)
FormFit=a+b e;
FormFitQuad=a2+b2 e+c2 (e^2);
fit=Table[FindFit[Take[Table[{t2[[k,n]]-t1[[k,n]],t2[[k,n]]},{k,nData}],-nPts],FormFit,{a,b},e],{n,nState},{nPts,nFit,nFit+MaxPts-1}];
fitQuad=Table[FindFit[Take[Table[{t2[[k,n]]-t1[[k,n]],t2[[k,n]]},{k,nData}],-(nPts+1)],FormFitQuad,{a2,b2,c2},e],{n,nState},{nPts,nFit,nFit+MaxPts-1}];
Print[TableForm[Table[{n,SetAccuracy[fit[[n,nPts]],5]},{n,nState},{nPts,MaxPts}],TableAlignments->Center,TableHeadings->{None,{"State", "Linear fit"}}]];
Print[TableForm[Table[{n,SetAccuracy[fitQuad[[n,nPts]],5]},{n,nState},{nPts,MaxPts}],TableAlignments->Center,TableHeadings->{None,{"State", "Quadratic fit"}}]];
t3=Table[FormFit/.fit[[n,nPts]]/.e->0,{n,nState},{nPts,MaxPts}];
t4=Table[FormFitQuad/.fitQuad[[n,nPts]]/.e->0,{n,nState},{nPts,MaxPts}];
res=Table[Flatten[{nDet[[k]],SetAccuracy[Table[shift+(t2[[k,n+1]]-t2[[k,1]])HaToeV,{n,nState-1}],3]}],{k,nData-8,nData}];
(*res2=Table[Flatten[{nDet[[k]],SetAccuracy[Table[shift+(rt2[[k,n+1]]-rt2[[k,1]])HaToeV,{n,nState-1}],3]}],{k,nData-8,nData}];*)extrap=SetAccuracy[Table[shift+(t3[[n+1,nPts]]-t3[[1,nPts]])HaToeV,{n,nState-1},{nPts,MaxPts}],3];
extrapQuad=SetAccuracy[Table[shift+(t4[[n+1,nPts]]-t4[[1,nPts]])HaToeV,{n,nState-1},{nPts,MaxPts}],3];
Print["Excitation energies with PT2"];
Print[TableForm[Take[res,-8],TableAlignments->Center,TableHeadings->{None,Flatten[{"nDet",Table[ToString[k],{k,nState-1}]}]}]];
(*Print["Excitation energies with rPT2"];
Print[TableForm[Take[res2,-8],TableAlignments->Center,TableHeadings->{None,Flatten[{"nDet",Table[ToString[k],{k,nState-1}]}]}]];
*)
Print["Linear fits"];Print[TableForm[extrap\[Transpose],TableAlignments->Center,TableHeadings->{Table[StringJoin[ToString[k+1]," pts"],{k,MaxPts}],Table[StringJoin["state ",ToString[k]],{k,nState-1}]}]];
Print["Quadratic fits"];
Print[TableForm[extrapQuad\[Transpose],TableAlignments->Center,TableHeadings->{Table[StringJoin[ToString[k+2]," pts"],{k,MaxPts}],Table[StringJoin["state ",ToString[k]],{k,nState-1}]}]];
(* Print stuff *)
Do[
Print[Show[{ListLogLinearPlot[Take[res[[;;,{1,k+1}]],-8],Joined->True,PlotMarkers->Automatic,PlotTheme->"Scientific",FrameLabel->{"Number of determinants","Excitation energy (eV)"},BaseStyle->16],Plot[{extrap[[k,1]],extrapQuad[[k,1]]},{x,0,(10^7)},PlotTheme->"Scientific"]}]];
,{k,nState-1}];

Return[":-)"]
];

Tab I ✓

Cyanoacetylene ✓

3 singlet states

2 triplet states

6-31+G* ✓

1 -> 1 ✓

Flush["cyanoacetylene_1_PopleDZ"];

1 -> 1 (2 states) ✓

Flush["cyanoacetylene_1_PopleDZ_2"];

1 -> 3 ✓

Flush["cyanoacetylene_13_PopleDZ"];

1 -> 3 (2 states) ✓

Flush["cyanoacetylene_13_PopleDZ_2"];

Fl ✓

Flush["cyanoacetylene_Fl_PopleDZ"];

AVDZ ✓

1 -> 1 ✓

Flush["cyanoacetylene_1_AVDZ"];

1 -> 3 ✓

Flush["cyanoacetylene_13_AVDZ"];

Fl ✓

Flush["cyanoacetylene_Fl_AVDZ"];

Cyanogen ✓

3 singlet states

1 triplet states

2 singlet fluo

6-31+G* ✓

1 -> 1 ✓

Flush["cyanogen_1_PopleDZ"];

1 -> 1 (2 states) ✓

Flush["cyanogen_1_PopleDZ_2"];

1 -> 3 ✓

Flush["cyanogen_13_PopleDZ"];

1 -> 3 (2 states) ✓

Flush["cyanogen_13_PopleDZ_2"];

Fl ✓

Flush["cyanogen_Fl_PopleDZ"];

AVDZ  ✓

1 -> 1 ✓

Flush["cyanogen_1_AVDZ"];

1 -> 3 ✓

Flush["cyanogen_13_AVDZ"];

Fl ✓

Flush["cyanogen_Fl_AVDZ"];

Diacetylene  ✓

3 singlet states

2 triplet states

6-31+G* ✓

1 -> 1✓

Flush["diacetylene_1_PopleDZ"];

1 -> 1 (2 states) ✓

Flush["diacetylene_1_PopleDZ_2"];

1 -> 3✓

Flush["diacetylene_13_PopleDZ"];

1 -> 3 (2 states)✓

Flush["diacetylene_13_PopleDZ_2"];

3 -> 3✓

Flush["diacetylene_3_PopleDZ"];

AVDZ ✓

1 -> 1 ✓

Flush["diacetylene_1_AVDZ"];

1 -> 3 ✓

Flush["diacetylene_13_AVDZ"];

3 -> 3 ✓

Flush["diacetylene_3_AVDZ"];

Tab II ✓

Cyclopropenone ✓

8 singlet states

4 triplet states

6-31+G* ✓

1 -> 1 ✓

Flush["cyclopropenone_1_PopleDZ"];

1 -> 1 (2 states) ✓

Flush["cyclopropenone_1_PopleDZ_2"];

1 -> 3 ✓

Flush["cyclopropenone_13_PopleDZ"];

1 -> 3 (2 states) ✓

Flush["cyclopropenone_13_PopleDZ_2"];

3 -> 3 ✓

Flush["cyclopropenone_3_PopleDZ",4.00];

AVDZ ✓

1 -> 1 ✓

Flush["cyclopropenone_1_AVDZ"];

1 -> 3 ✓

Flush["cyclopropenone_13_AVDZ"];

3 -> 3 ✓

Flush["cyclopropenone_3_AVDZ"];

Cyclopropenthione ✓

7 singlet states

4 triplet states

6-31+G* ✓

1 -> 1 ✓

Flush["cyclopropenthione_1_PopleDZ"];

1 -> 3 ✓

Flush["cyclopropenthione_13_PopleDZ"];

3 -> 3 ✓

Flush["cyclopropenthione_3_PopleDZ",3.29];

AVDZ

1 -> 1 ✓

Flush["cyclopropenthione_1_AVDZ"];

1 -> 3 ✓

Flush["cyclopropenthione_13_AVDZ"];

3 -> 3 ✓

Flush["cyclopropenthione_3_AVDZ"];

MCP ✓

5 singlet states

2 triplet states

6-31+G* ✓

1 -> 1 ✓

Flush["MCP_1_PopleDZ"];

1 -> 1 (2 states) ✓

Flush["MCP_1_PopleDZ_2"];

1 -> 1 (2 states A1) ✓

Flush["MCP_1_PopleDZ_A1"];

1 -> 1 (4 states A1) 2540694

Flush["MCP_1_PopleDZ_4"];

1 -> 3 ✓

Flush["MCP_13_PopleDZ"];

3 -> 3 ✓

Flush["MCP_3_PopleDZ"];

AVDZ ✓

1 -> 1 ✓

Flush["MCP_1_AVDZ"];

1 -> 3 ✓

Flush["MCP_13_AVDZ"];

3 -> 3 ✓

Flush["MCP_3_AVDZ"];

Tab III ✓

Acrolein (Tab III) ✓

5 singlet states

3 triplet states

6-31+G* ✓

1 -> 1 ✓ (could be better)

Flush["acrolein_1_PopleDZ"];

1 -> 1 (2 states) ✓

Flush["acrolein_1_PopleDZ_2"];

1 -> 3 (2 states) ✓

Flush["acrolein_13_PopleDZ_2"];

1 -> 3

Flush["acrolein_13_PopleDZ"];

3 -> 3 ✓

Flush["acrolein_3_PopleDZ"];

AVDZ ✓

1 -> 1 ✓

Flush["acrolein_1_AVDZ"];

1 -> 1 (2 states) ✓

Flush["acrolein_1_AVDZ_2"];

1 -> 3 ✓

Flush["acrolein_13_AVDZ"];

3 -> 3 ✓

Flush["acrolein_3_AVDZ"];

Butadiene (Tab III) ✓

7 singlet states

3 triplet states

6-31+G* ✓

1 -> 1 ✓

Flush["butadiene_1_PopleDZ"];

1 -> 3 ✓

Flush["butadiene_13_PopleDZ"];

3 -> 3 ✓

Flush["butadiene_3_PopleDZ",3.37];

AVDZ ✓

1 -> 1 ✓

Flush["butadiene_1_AVDZ"];

1 -> 3 ✓

Flush["butadiene_13_AVDZ"];

3 -> 3 ✓

Flush["butadiene_3_AVDZ"];

Glyoxal (Tab III) ✓

6 singlet states

4 triplet states

6-31+G* ✓

1 -> 1 ✓

Flush["glyoxal_1_PopleDZ"];

1 -> 1 (2 states) ✓

Flush["glyoxal_1_PopleDZ_2"];

1 -> 3 ✓ (St 2 ??)

Flush["glyoxal_13_PopleDZ"];

1 -> 3 ✓

Flush["glyoxal_13_PopleDZ_2"];

3 -> 3 ✓

Flush["glyoxal_3_PopleDZ"];

AVDZ ✓

1 -> 1 ✓

Flush["glyoxal_1_AVDZ"];

1 -> 1 (2 states) ✓

Flush["glyoxal_1_AVDZ_2"];

1 -> 3 ✓

Flush["glyoxal_13_AVDZ"];

3 -> 3 ✓

Flush["glyoxal_3_AVDZ"];

Tab IV ✓

Acetone ✓

6 singlet states

2 triplet states

6-31+G* ✓

1 -> 1 ✓

Flush["acetone_1_PopleDZ"];

1 -> 1 (Take 2)

Flush["acetone_1_PopleDZ_Take2"];

1 -> 1 (Take 3)

Flush["acetone_1_PopleDZ_Take3"];

1 -> 1 (2 states) ✓

Flush["acetone_1_PopleDZ_2"];

1 -> 3 (XL done but point weird) ✓

Flush["acetone_13_PopleDZ"];

1 -> 3 (2 states) ✓

Flush["acetone_13_PopleDZ_2"];

AVDZ

1 -> 1

Flush["acetone_1_AVDZ"];

1 -> 3 (XL:)

Flush["acetone_13_AVDZ"];

Cyanoformaldehyde ✓

3 singlet states

3 triplet states

6-31+G* ✓

1 -> 1 ✓

Flush["cyanoformaldehyde_1_PopleDZ"];

1 -> 3 ✓

Flush["cyanoformaldehyde_13_PopleDZ"];

AVDZ

1 -> 1 (XL:)

Flush["cyanoformaldehyde_1_AVDZ"];

1 -> 3 ✓

Flush["cyanoformaldehyde_13_AVDZ"];

Thioacetone ✓

6 singlet states

2 triplet states

6-31+G* ✓

1 -> 1 ✓

Flush["thioacetone_1_PopleDZ"];

1 -> 1 (2 states) ✓

Flush["thioacetone_1_PopleDZ_2"];

1 -> 3 ✓

Flush["thioacetone_13_PopleDZ"];

1 -> 3 (2 states)  ✓

Flush["thioacetone_13_PopleDZ_2"];

AVDZ

1 -> 1 (XL:)

Flush["thioacetone_1_AVDZ"];

1 -> 3 (XL:)

Flush["thioacetone_13_AVDZ"];

Isobutene ✓

6-31+G* ✓

1 -> 1 ✓

Flush["isobutene_1_PopleDZ"];

1 -> 1 (2 states) ✓

Flush["isobutene_1_PopleDZ_2"];

1 -> 3 ✓

Flush["isobutene_13_PopleDZ"];

AVDZ

1 -> 1 (XL:)

Flush["isobutene_1_AVDZ"];

1 -> 3 (XL:)

Flush["isobutene_13_AVDZ"];

Propynal ✓

2 singlet states

2 triplet states

6-31+G* ✓

1 -> 1 ✓

Flush["propynal_1_PopleDZ"];

1 -> 1 (2 states) ✓

Flush["propynal_1_PopleDZ_2"];

1 -> 3 ✓

Flush["propynal_13_PopleDZ"];

1 -> 3 (2 states) ✓

Flush["propynal_13_PopleDZ_2"];

AVDZ ✓

1 -> 1 ✓

Flush["propynal_1_AVDZ"];

1 -> 3 ✓

Flush["propynal_13_AVDZ"];

Thiopropynal ✓

6-31+G* ✓

1 -> 1 ✓

Flush["thiopropynal_1_PopleDZ"];

1 -> 1 ✓

Flush["thiopropynal_1_PopleDZ_2"];

1 -> 3 (Take 2)

Flush["thiopropynal_13_PopleDZ_Take2"];

1 -> 3 (2 states) ✓

Flush["thiopropynal_13_PopleDZ_2"];

AVDZ

1 -> 1 ()

Flush["thiopropynal_1_AVDZ"];

1 -> 3 ()

Flush["thiopropynal_13_AVDZ"];

Tab V ✓

Cyclopentadiene ✓

6-31+G* ✓

1 -> 1

Flush["cyclopentadiene_1_PopleDZ"];

1 -> 3

Flush["cyclopentadiene_13_PopleDZ"];

1 -> 1 (Take 2) ✓

Flush["cyclopentadiene_1_PopleDZ_Take2"];

1 -> 1 (new) ✓

Flush["cyclopentadiene_1_PopleDZ_new"];

1 -> 3 (Take 2)

Flush["cyclopentadiene_13_PopleDZ_Take2"];

1 -> 3 (Take 3) ✓

Flush["cyclopentadiene_13_PopleDZ_Take3"];

Furan

6-31+G*

1 -> 1

Flush["furan_1_PopleDZ"];

1 -> 3

Flush["furan_13_PopleDZ"];

1 -> 1 (Take 2)

Flush["furan_1_PopleDZ_Take2"];

1 -> 3 (Take 2)

Flush["furan_13_PopleDZ_Take2"];

1 -> 1 (Take 3)

Flush["furan_1_PopleDZ_Take3"];

1 -> 1 (new3)

Flush["furan_1_PopleDZ_new3"];

1 -> 1 (new3p)

Flush["furan_1_PopleDZ_new3p"];

1 -> 1 (new3pp)

Flush["furan_1_PopleDZ_new3_3"];

Imidazole

6-31+G*

1 -> 1

Flush["imidazole_1_PopleDZ"];

1 -> 3

Flush["imidazole_13_PopleDZ"];

1 -> 1 (Take 2)

Flush["imidazole_1_PopleDZ_Take2"];

1 -> 3 (Take 2)

Flush["imidazole_13_PopleDZ_Take2"];

1 -> 1 (Take 3)

Flush["imidazole_1_PopleDZ_Take3"];

1 -> 1 (new)

Flush["imidazole_1_PopleDZ_new"];

1 -> 3 (Take 3)

Flush["imidazole_13_PopleDZ_Take3"];

Pyrrole

6-31+G*

1 -> 1

Flush["pyrrole_1_PopleDZ"];

1 -> 3

Flush["pyrrole_13_PopleDZ"];

1 -> 1 (Take 2)

Flush["pyrrole_1_PopleDZ_Take2"];

1 -> 1 (new) ✓

Flush["pyrrole_1_PopleDZ_new"];

1 -> 3 (Take 2)

Flush["pyrrole_13_PopleDZ_Take2"];

Thiophene

6-31+G*

1 -> 1

Flush["thiophene_1_PopleDZ"];

1 -> 1 (Take 3)

Flush["thiophene_1_PopleDZ_Take3"];

1 -> 1 (new)

Flush["thiophene_1_PopleDZ_new"];

1 -> 3

Flush["thiophene_13_PopleDZ"];

1 -> 1 (Take 2)

Flush["thiophene_1_PopleDZ_Take2"];

1 -> 3 (Take 2)

Flush["thiophene_13_PopleDZ_Take2"];

1 -> 3 (Take 3)

Flush["thiophene_13_PopleDZ_Take3"];

Tab VI ✓

Benzene

6-31+G*

1 -> 1

Flush["benzene_1_PopleDZ"];

1 -> 3

Flush["benzene_13_PopleDZ"];

1 -> 1 (Take 2)

Flush["benzene_1_PopleDZ_Take2"];

1 -> 3 (Take 2)

Flush["benzene_13_PopleDZ_Take2"];

Pyrazine

t=Import["toto.dat","Data"];

ListPlot[Table[{t[[k,4]]-t[[k,2]],t[[k,2]]},{k,Length[t]}]]
ListPlot[Table[{t[[k,4]]-t[[k,2]],t[[k,2]]+(t[[k,4]]-t[[k-1,4]])},{k,Length[t]}]]
Fit[Take[Table[{t[[k,4]]-t[[k,2]],t[[k,2]]},{k,Length[t]}],-2],{1,x},x]

6-31+G*

1 -> 1

Flush["pyrazine_1_PopleDZ"];

1 -> 3

Flush["pyrazine_13_PopleDZ"];

1 -> 1 (Take 2)

Flush["pyrazine_1_PopleDZ_Take2"];

1 -> 3 (Take 2)

Flush["pyrazine_13_PopleDZ_Take2"];

Tetrazine

6-31+G*

1 -> 1

Flush["tetrazine_1_PopleDZ"];

1 -> 3

Flush["tetrazine_13_PopleDZ"];

1 -> 1 (Take 2)

Flush["tetrazine_1_PopleDZ_Take2"];

1 -> 3 (Take 2)

Flush["tetrazine_13_PopleDZ_Take2"];

Triazine

6-31+G*

1 -> 1

Flush["triazine_1_PopleDZ"];

1 -> 3

Flush["triazine_13_PopleDZ"];

1 -> 1 (Take 2)

Flush["triazine_1_PopleDZ_Take2"];

1 -> 3 (Take 2)

Flush["triazine_13_PopleDZ_Take2"];

Cyclopentadienone

6-31+G*

1 -> 1 (DES)

Flush["cyclopentadienone_1_PopleDZ_2DES"];

1 -> 1

Flush["cyclopentadienone_1_PopleDZ_2"];

1 -> 1

Flush["cyclopentadienone_1_PopleDZ_Take2"];

Exotic

Summary

TableForm[{
{"2.18","2.14(0)","2.15","2.11(1)"},
{"3.81","3.79(1)","3.78","3.78(1)"},
{"3.08","3.06(0)","3.07","3.05(0)"},
{"2.47","2.46(0)","2.46","2.47(0)"},
{"1.60","1.60(0)","1.59","1.59(0)"},
{"5.06","5.04(0)","4.85","4.84(0)"},
{"5.33","5.32(0)","5.15","5.15(0)"},
{"3.47","3.49(0)","3.45","3.47(0)"},
{"4.35","4.34(0)","4.21","4.22(0)"},
{"5.12","5.12(0)","5.07","5.09(1)"},
{"2.71","2.71(1)","2.76","2.77(1)"},
{"2.69","2.68(2)","2.61","NA"},
{"4.40","4.46(1)","4.35","NA"},
{"1.20","1.22(3)","1.20","1.22(5)"},
{"4.34","4.36(1)","4.28","4.35(1)"},
{"6.03","6.00(3)","5.99","NA"},
{"5.65","5.65(1)","5.62","NA"},
{"3.63","3.62(1)","3.56","3.63(6)"},
{"3.93","3.95(2)","3.90","3.88(3)"},
{"2.45","2.47(5)","2.48","2.49(4)"},
{"","2.54(0)","","2.49(2)"},
{"","7.30(4)","","7.32(5)"},
{"","7.08(1)","","7.04(10)"},
{"","2.04(1)","","1.98(0)"}
},TableHeadings->{{"Silylidene","","HSiF","HPO","HPS","HPC","","","","(Subscript[CF, 2])","","(Subscript[CCl, 2])","","","","Formylfluoride","","CClF","(Subscript[SiCl, 2])","","HCF","F2CO","","HCCl"},{"CC3/AVDZ","exFCI/AVDZ","CC3/AVTZ","exFCI/AVTZ"}}]

Silylidene ✓

AVDZ ✓

CC3: 2.18, 3.81

Flush["silylidene_1_AVDZ"];

AVTZ ✓

CC3: 2.15, 3.78

Flush["silylidene_1_AVTZ"];

HSiF ✓

AVDZ ✓

CC3: 3.08

Flush["HSiF_1_AVDZ"];

AVTZ ✓

CC3: 3.07

Flush["HSiF_1_AVTZ"];

HPO ✓

AVDZ ✓

CC3: 2.47

Flush["HPO_1_AVDZ"];

AVTZ  ✓

CC3: 2.46

Flush["HPO_1_AVTZ"];

HPS ✓

AVDZ ✓

CC3: 1.60

Flush["HPS_1_AVDZ"];

AVTZ ✓

CC3: 1.59

Flush["HPS_1_AVTZ"];

HPC ✓

AVDZ  ✓

CC3: 5.06, 5.33 & 3.47, 4.35

singlets  ✓

Flush["HPC_1_AVDZ"];

triplets  ✓

Flush["HPC_13_AVDZ"];

AVTZ  ✓

CC3: 4.85, 5.15 & 3.45, 4.21

singlets  ✓

Flush["HPC_1_AVTZ"];

triplets  ✓

Flush["HPC_13_AVTZ"];

(Subscript[CF, 2]) ✓

AVDZ ✓

CC3: 5.12 & 2.71

Flush["CF2_13_AVDZ"];

AVTZ ✓

CC3: 5.07 & 2.76

Flush["CF2_13_AVTZ"];

(Subscript[CCl, 2]) ✓

AVDZ ✓

CC3: 2.69, 4.40 & 1.20, 4.34

Singlets ✓

Flush["CCl2_1_AVDZ_Take2"];

Triplets  ✓

Flush["CCl2_13_AVDZ_Take2"];

AVTZ ✓

CC3: 2.61, 4.35 & 1.20, 4.28

Singlets X

Flush["CCl2_1_AVTZ"];

Triplets  ✓

Flush["CCl2_13_AVTZ"];

Formylfluoride ✓

AVDZ ✓

CC3: 6.03 & 5.65

Flush["formylfluoride_13_AVDZ"];

AVTZ X

CC3: 5.99 & 5.62

Flush["formylfluoride_13_AVTZ"];

CClF ✓

AVDZ ✓

CC3: 3.63

Flush["CClF_1_AVDZ"];

AVTZ ✓

CC3: 3.56

Flush["CClF_1_AVTZ"];

(Subscript[SiCl, 2]) ✓

AVDZ ✓

CC3: 3.93 & 2.45

Flush["SiCl2_13_AVDZ"];

AVTZ ✓

CC3: 3.90 & 2.48

Flush["SiCl2_13_AVTZ"];

HCF ✓

AVDZ ✓

CC3:

Flush["HCF_1_AVDZ"];

AVTZ ✓

CC3:

Flush["HCF_1_AVTZ"];

F2CO  ✓

AVDZ ✓

CC3:

Singlets ✓

Flush["F2CO_1_AVDZ"];

Triplets ✓

Flush["F2CO_13_AVDZ"];

AVTZ ✓

CC3:

Singlets ✓

Flush["F2CO_1_AVTZ"];

Triplets	 ✓

Flush["F2CO_13_AVTZ"];

HCCl ✓

AVDZ ✓

CC3:

Flush["HCCl_1_AVDZ"];

AVTZ ✓

CC3:

Flush["HCCl_1_AVTZ"];

Radicals

Summary

TableForm[{
{"4.28","4.28(0)","4.16","4.16(0)","4.12","4.10(1)","4.11","4.10(0)"},
{"8.83","8.83(0)","7.88","7.88(0)","8.04","8.02(0)","8.10","8.09(0)"},
{"3.07","3.05(0)","3.01","2.99(0)","2.94","2.91(0)","2.93","2.90(0)"},
{"3.36","3.35(0)","3.34","3.32(0)","3.31","3.29(0)","3.30","3.28(1)"},
{"4.12","4.09(0)","4.07","4.03(0)","4.02","3.98(0)","4.01","3.96(1)"},
{"1.19","1.19(0)","1.21","1.21(0)","1.18","1.18(0)","1.18","1.18(0)"},
{"2.19","2.18(0)","2.15","2.14(0)","2.12","2.12(0)","2.11","2.11(0)"},
{"2.90","2.90(0)","2.79","2.79(0)","2.77","2.77(0)","2.76","2.76(0)"},
{"","2.18(0)","","2.12(0)","","2.10(0)","",""},
{"","5.45(3)","","()","","()","",""},
{"","0.99(0)","","0.96(0)","","0.92(0)","",""}
},TableHeadings->{{"OH","","CH","","","BH2","NH2","PH2","HCO","","HOC"},{"CCSDT/6-31+G*","exFCI/6-31+G*","CCSDT/AVDZ","exFCI/AVDZ","CCSDT/AVTZ","exFCI/AVTZ","CCSDT/AVQZ","exFCI/AVQZ"}}]

CH ✓

PopleDZ ✓

Flush["CH_2_PopleDZ"];

AVDZ ✓

Flush["CH_2_AVDZ"];

AVTZ ✓

Flush["CH_2_AVTZ"];

AVQZ ✓

Flush["CH_2_AVQZ"];

OH ✓

PopleDZ ✓

Flush["OH_2_PopleDZ"];

AVDZ ✓

Flush["OH_2_AVDZ"];

AVTZ ✓

Flush["OH_2_AVTZ"];

AVQZ ✓

Flush["OH_2_AVQZ"];

(Subscript[BH, 2]) ✓

PopleDZ ✓

Flush["BH2_2_PopleDZ"];

AVDZ ✓

Flush["BH2_2_AVDZ"];

AVTZ ✓

Flush["BH2_2_AVTZ"];

AVQZ ✓

Flush["BH2_2_AVQZ"];

(Subscript[NH, 2]) ✓

PopleDZ ✓

Flush["NH2_2_PopleDZ"];

AVDZ ✓

Flush["NH2_2_AVDZ"];

AVTZ ✓

Flush["NH2_2_AVTZ"];

AVQZ ✓

Flush["NH2_2_AVQZ"];

(Subscript[PH, 2]) ✓

PopleDZ ✓

Flush["PH2_2_PopleDZ"];

AVDZ ✓

Flush["PH2_2_AVDZ"];

AVTZ ✓

Flush["PH2_2_AVTZ"];

AVQZ ✓

Flush["PH2_2_AVQZ"];

HCO ✓

PopleDZ ✓

Flush["HCO_2_PopleDZ"];

Flush["HCO_2_PopleDZ_A1"];

AVDZ ✓

Flush["HCO_2_AVDZ"];

Flush["HCO_2_AVDZ_A1"];

AVTZ ✓

Flush["HCO_2_AVTZ"];

Flush["HCO_2_AVTZ_A1"];

HOC ✓

PopleDZ ✓

Flush["HOC_2_PopleDZ"];

AVDZ ✓

Flush["HOC_2_AVDZ"];

AVTZ ✓

Flush["HOC_2_AVTZ"];