diff --git a/docs/example-double-tbe.tex b/docs/examples/double-tbe.tex similarity index 100% rename from docs/example-double-tbe.tex rename to docs/examples/double-tbe.tex diff --git a/docs/example-double.tex b/docs/examples/double.tex similarity index 100% rename from docs/example-double.tex rename to docs/examples/double.tex diff --git a/docs/examples/exoticcolumn.tex b/docs/examples/exoticcolumn.tex new file mode 100644 index 00000000..04875e14 --- /dev/null +++ b/docs/examples/exoticcolumn.tex @@ -0,0 +1,43 @@ +\newcommand{\Pop}{6-31+G(d)} +\newcommand{\AVDZ}{aug-cc-pVDZ} +\newcommand{\AVTZ}{aug-cc-pVTZ} +\newcommand{\AVQZ}{aug-cc-pVQZ} +\newcommand{\AVFZ}{aug-cc-pV5Z} +\newcommand{\Td}{\%T_1} + + +\begin{tabular} + & &\multicolumn{3}{c}{\AVTZ} & CBS & \multicolumn{4}{c}{\Pop} & \multicolumn{4}{c}{\AVDZ} & \multicolumn{4}{c}{\AVTZ} \\ + & & $f$ [CC3] &$\Td$ [TBE(FC)] & TBE(FC) & TBE &CC3 & CCSDT & CCSDTQ & CCSDTQP & CC3 & CCSDT & CCSDTQ & FCI &CC3 & CCSDT & CCSDTQ & FCI \\ + Carbonylfluoride& $^1A_2$ & &91.1&7.31$^a$ &7.31 &7.33 &7.30 & & &7.34 &7.31 & &7.30$\pm$0.04 &7.31 &7.28 & &7.32$\pm$0.05\\ + & $^3A_2$ & &97.8&7.06$^b$ &7.07 &7.03 &7.00 & & &7.05 &7.02 & &7.08$\pm$0.01 &7.03 &7.00 & &7.04$\pm$0.10 \\ + \ce{CCl2} & $^1B_1$ &0.002 &93.7&2.59$^b$ &2.57 &2.71 &2.70 &2.70 & &2.69 &2.69 & &2.68$\pm$0.02 &2.61 &2.60 & & \\ + & $^1A_2$ & &88.3&4.40$^b$ &4.41 &4.46 &4.44 &4.47 & &4.40 &4.39 & &4.46$\pm$0.01 &4.35 &4.33 & &\\ + & $^3B_1$ & &98.6&1.22$^b$ &1.23 &1.10 &1.09 &1.11 & &1.20 &1.19 & &1.22$\pm$0.03 &1.20 &1.19 & &1.22$\pm$0.05 \\ + & $^3A_2$ & &96.1&4.31$^b$ &4.32 &4.41 &4.38 &4.42 & &4.34 &4.31 & &4.36$\pm$0.01 &4.28 &4.26 & & \\ + + \ce{CClF} & $^1A^{\prime\prime}$ &0.007 &93.9&3.55$^b$ &3.54 &3.66 &3.66 &3.66 & &3.63 &3.62 & &3.62$\pm$0.01 &3.56 &3.55 & &3.63$\pm$0.06 \\ + \ce{CF2} & $^1B_1$ &0.034 &94.7&5.09 &5.07 &5.18 &5.18 &5.18 & &5.12 &5.11 &5.11 &5.12$\pm$0.00 &5.07 &5.06 & &5.09$\pm$0.01 \\ + & $^3B_1$ & &99.1&2.77 &2.78 &2.71 &2.70 &2.71 & &2.71 &2.70 &2.71 &2.71$\pm$0.01 &2.76 &2.75 & &2.77$\pm$0.01 \\ + Difluorodiazirine&$^1B_1$ &0.002 &93.1&3.74$^c$ &3.73$^d$&3.83 &3.83 & & &3.80 &3.80 & & &3.74 &3.74&&\\ + &$^1A_2$ & &91.4&7.00$^c$ &6.98$^d$&7.13 &7.11 & & &7.11 &7.08 & & &7.02 &7.00&&\\ + &$^1B_2$ &0.026 &93.3&8.52$^c$ &8.54$^d$&8.51 &8.52 & & &8.45 &8.46 & & &8.50 &8.52&&\\ + &$^3B_1$ & &98.2&3.03$^e$ &3.03$^d$&3.09 &3.09 & & &3.06 &3.06 & & &3.03 &&&\\ + &$^3B_2$ & &98.9&5.44$^e$ &5.46$^d$&5.48 &5.48 & & &5.47 &5.46 & & &5.45 &&&\\ + &$^3B_1$ & &98.4&5.80$^e$ &5.81$^d$&5.86 &5.85 & & &5.83 &5.82 & & &5.81 &&&\\ + Formylfluoride & $^1A^{\prime\prime}$ &0.001 &91.2&5.96$^b$ &5.97 &6.09 &6.06 &6.07 & &6.03 &6.00 & &6.00$\pm$0.03 &5.99 &5.96 & &\\ + & $^3A^{\prime\prime}$ & &97.9&5.73$^b$ &5.75 &5.72 &5.70 &5.71 & &5.65 &5.62 & &5.65$\pm$0.01 &5.62 &5.60 & &\\ + \ce{HCCl} & $^1A^{\prime\prime}$ &0.003 &94.5&1.98 &1.97 &2.05 &2.04 &2.05 &2.05 &2.02 &2.02 &2.02 &2.04$\pm$0.01 &1.97 &1.97 & &1.98$\pm$0.00\\ + \ce{HCF} &$^1A^{\prime\prime}$ &0.006 &95.4&2.49 &2.49 &2.58 &2.57 &2.58 &2.58 &2.53 &2.53 &2.53 &2.54$\pm$0.00 &2.49 &2.49 & &2.49$\pm$0.02\\ + \ce{HCP} & $^1\Sigma^-$ & &94.9&4.84 &4.81 &5.19 &5.19 &5.18 &5.18 &5.06 &5.05 &5.04 &5.04$\pm$0.00 &4.85 &4.85 &4.84 &4.84$\pm$0.00\\ + & $^1\Delta$ & &94.0&5.15 &5.10 &5.48 &5.48 &5.48 &5.48 &5.33 &5.33 &5.32 &5.32$\pm$0.00 &5.15 &5.15 & &5.15$\pm$0.00\\ + & $^3\Sigma^+$& &98.9&3.47 &3.49 &3.44 &3.45 &3.46 &3.46 &3.47 &3.47 &3.49 &3.49$\pm$0.00 &3.45 &3.45 &3.46 &3.47$\pm$0.00\\ + & $^3\Delta$ & &98.8&4.22 &4.20 &4.40 &4.39 &4.39 &4.39 &4.35 &4.34 &4.34 &4.34$\pm$0.00 &4.22 &4.21 &4.21 &4.22$\pm$0.00\\ + \ce{HPO} & $^1A^{\prime\prime}$ &0.003 &90.9&2.47 &2.49 &2.49 &2.47 &2.48 &2.48 &2.47 &2.45 &2.46 &2.46$\pm$0.00 &2.46 &2.46 & &2.47$\pm$0.00\\ + \ce{HPS} & $^1A^{\prime\prime}$ &0.001 &90.3&1.59 &1.61 &1.57 &1.55 &1.56 &1.56 &1.60 &1.59 &1.59 &1.60$\pm$0.00 &1.59 &1.58 & &1.59$\pm$0.00\\ + \ce{HSiF} & $^1A^{\prime\prime}$ &0.024 &93.1&3.05 &3.05 &3.09 &3.08 &3.08 &3.08 &3.08 &3.07 &3.07 &3.06$\pm$0.00 &3.07 &3.06 & &3.05$\pm$0.00\\ + \ce{SiCl2} &$^1B_1$ &0.031 &92.1&3.91$^b$ &3.93 &3.94 &3.94 &3.94 & &3.93 &3.92 & &3.95$\pm$0.02 &3.90 &3.88 & &3.88$\pm$0.03\\ + &$^3B_1$ & &98.7&2.48$^f$ &2.50 &2.39 &2.39 &2.40 & &2.45 &2.44 & &2.47$\pm$0.05 &2.48 &2.47 & &2.49$\pm$0.04\\ + Silylidene &$^1A_2$ & &92.3&2.11 &2.12 &2.14 &2.11 &2.10 &2.10 &2.18 &2.15 &2.14 &2.14$\pm$0.00 &2.15 &2.13 &2.12 &2.11$\pm$0.01\\ + &$^1B_2$ &0.033 &88.0&3.78 &3.80 &3.88 &3.87 &3.88 &3.88 &3.81 &3.80 &3.80 &3.79$\pm$0.01 &3.78 &3.78 &3.78 &3.78$\pm$0.01\\ + \end{tabular} \ No newline at end of file diff --git a/docs/example.tex b/docs/examples/line.tex similarity index 100% rename from docs/example.tex rename to docs/examples/line.tex diff --git a/docs/example2.tex b/docs/examples/line2.tex similarity index 100% rename from docs/example2.tex rename to docs/examples/line2.tex diff --git a/docs/other-examples/FCI-SI.tex b/docs/examples/other/FCI-SI.tex similarity index 100% rename from docs/other-examples/FCI-SI.tex rename to docs/examples/other/FCI-SI.tex diff --git a/docs/other-examples/FCI2-Si.tex b/docs/examples/other/FCI2-Si.tex similarity index 100% rename from docs/other-examples/FCI2-Si.tex rename to docs/examples/other/FCI2-Si.tex diff --git a/docs/examples/other/exotic-si1.tex b/docs/examples/other/exotic-si1.tex new file mode 100644 index 00000000..79e240f4 --- /dev/null +++ b/docs/examples/other/exotic-si1.tex @@ -0,0 +1,61 @@ +% methods +\newcommand{\TDDFT}{TD-DFT} +\newcommand{\CASSCF}{CASSCF} +\newcommand{\CASPT}{CASPT2} +\newcommand{\ADC}[1]{ADC(#1)} +\newcommand{\CC}[1]{CC#1} +\newcommand{\CCSD}{CCSD} +\newcommand{\EOMCCSD}{EOM-CCSD} +\newcommand{\CCSDT}{CCSDT} +\newcommand{\CCSDTQ}{CCSDTQ} +\newcommand{\CI}{CI} +\newcommand{\sCI}{sCI} +\newcommand{\exCI}{exCI} +\newcommand{\FCI}{FCI} + +% basis +\newcommand{\Pop}{6-31+G(d)} +\newcommand{\AVDZ}{aug-cc-pVDZ} +\newcommand{\AVTZ}{aug-cc-pVTZ} +\newcommand{\DAVTZ}{d-aug-cc-pVTZ} +\newcommand{\AVQZ}{aug-cc-pVQZ} +\newcommand{\ACVQZ}{aug-cc-pCVQZ} +\newcommand{\DAVQZ}{d-aug-cc-pVQZ} +\newcommand{\TAVQZ}{t-aug-cc-pVQZ} +\newcommand{\AVPZ}{aug-cc-pV5Z} +\newcommand{\DAVPZ}{d-aug-cc-pV5Z} + +\begin{tabular} + & &{\Pop} & {\AVDZ} & {\AVTZ} & {\AVQZ} & {\AVQZ} & {\AVQZ} & {\ACVQZ}& {\AVPZ}\\ + & &CC3(FC) & CC3(FC) & CC3(FC) & CC3(FC) & CC3(SC) & CC3(Full) & CC3(Full) & CC3(FC) \\ + Carbonylfluoride& $^1A_2$ &7.33 &7.34 &7.31 &7.31 & &7.29 &7.28 &7.31\\ + & $^3A_2$ &7.03 &7.05 &7.03 &7.03 & &7.01 &7.00 &7.04\\ + \ce{CCl2} & $^1B_1$ &2.71 &2.69 &2.61 &2.60 &2.59 &2.57 &2.57 &2.59\\ + & $^1A_2$ &4.46 &4.40 &4.35 &4.37 &4.36 &4.34 &4.33 &4.36\\ + & $^3B_1$ &1.10 &1.20 &1.20 &1.21 &1.21 &1.19 &1.19 &1.21\\ + & $^3A_2$ &4.41 &4.34 &4.28 &4.30 &4.29 &4.28 &4.26 &4.29\\ + \ce{CClF} & $^1A^{\prime\prime}$ &3.66 &3.63 &3.56 &3.55 &3.55 &3.53 &3.53 &3.55\\ + \ce{CF2} & $^1B_1$ &5.18 &5.12 &5.07 &5.06 & &5.02 &5.02 &5.05\\ + & $^3B_1$ &2.71 &2.71 &2.76 &2.77 & &2.75 &2.75 &2.77\\ + Difluorodiazirine&$^1B_1$ &3.83 &3.80 &3.74 &3.73 & &&&\\ + &$^1A_2$ &7.13 &7.11 &7.02 &7.00 & &&&\\ + &$^1B_2$ &8.51 &8.45 &8.50 &8.52 & &&&\\ + &$^3B_1$ &3.09 &3.06 &3.03 &3.03 & &&&\\ + &$^3B_2$ &5.48 &5.47 &5.45 &5.47 & &&&\\ + &$^3B_1$ &5.86 &5.83 &5.81 &5.82 & &&&\\ + Formylfluoride & $^1A^{\prime\prime}$ &6.09 &6.03 &5.99 &5.99 & &5.98 &5.97 &6.00\\ + & $^3A^{\prime\prime}$ &5.72 &5.65 &5.62 &5.63 & &5.62 &5.61 &5.64\\ + \ce{HCCl} & $^1A^{\prime\prime}$ &2.05 &2.02 &1.97 &1.96 &1.96 &1.95 &1.94 &1.96\\ + \ce{HCF} &$^1A^{\prime\prime}$ &2.58 &2.53 &2.49 &2.49 & &2.47 &2.47 &2.49\\ + \ce{HCP} & $^1\Sigma^-$ &5.19 &5.06 &4.85 &4.83 &4.83 &4.82 &4.81 &4.82\\ + & $^1\Delta$ &5.48 &5.33 &5.15 &5.12 &5.11 &5.11 &5.09 &5.10\\ + & $^3\Sigma^+$&3.44 &3.47 &3.45 &3.46 &3.46 &3.46 &3.44 &3.47\\ + & $^3\Delta$ &4.40 &4.35 &4.22 &4.21 &4.21 &4.20 &4.20 &4.20\\ + \ce{HPO} & $^1A^{\prime\prime}$ &2.49 &2.47 &2.46 &2.47 &2.47 &2.47 &2.47 &2.48\\ + \ce{HPS} & $^1A^{\prime\prime}$ &1.57 &1.60 &1.59 &1.60 &1.59 &1.59 &1.59 &1.61\\ + \ce{HSiF} & $^1A^{\prime\prime}$ &3.09 &3.08 &3.07 &3.07 &3.06 &3.06 &3.06 &3.07\\ + \ce{SiCl2} &$^1B_1$ &3.94 &3.93 &3.90 &3.91 &3.91 &3.91 &3.90 &3.92\\ + &$^3B_1$ &2.39 &2.45 &2.48 &2.49 &2.52 &2.52 &2.52 &2.50\\ + Silylidene &$^1A_2$ &2.14 &2.18 &2.15 &2.16 &2.15 &2.16 &2.15 &2.16\\ + &$^1B_2$ &3.88 &3.81 &3.78 &3.79 &3.78 &3.78 &3.78 &3.80\\ + \end{tabular} \ No newline at end of file diff --git a/docs/examples/other/exotic-si2.tex b/docs/examples/other/exotic-si2.tex new file mode 100644 index 00000000..ebedb4a7 --- /dev/null +++ b/docs/examples/other/exotic-si2.tex @@ -0,0 +1,61 @@ +% methods +\newcommand{\TDDFT}{TD-DFT} +\newcommand{\CASSCF}{CASSCF} +\newcommand{\CASPT}{CASPT2} +\newcommand{\ADC}[1]{ADC(#1)} +\newcommand{\CC}[1]{CC#1} +\newcommand{\CCSD}{CCSD} +\newcommand{\EOMCCSD}{EOM-CCSD} +\newcommand{\CCSDT}{CCSDT} +\newcommand{\CCSDTQ}{CCSDTQ} +\newcommand{\CI}{CI} +\newcommand{\sCI}{sCI} +\newcommand{\exCI}{exCI} +\newcommand{\FCI}{FCI} + +% basis +\newcommand{\Pop}{6-31+G(d)} +\newcommand{\AVDZ}{aug-cc-pVDZ} +\newcommand{\AVTZ}{aug-cc-pVTZ} +\newcommand{\DAVTZ}{d-aug-cc-pVTZ} +\newcommand{\AVQZ}{aug-cc-pVQZ} +\newcommand{\ACVQZ}{aug-cc-pCVQZ} +\newcommand{\DAVQZ}{d-aug-cc-pVQZ} +\newcommand{\TAVQZ}{t-aug-cc-pVQZ} +\newcommand{\AVPZ}{aug-cc-pV5Z} +\newcommand{\DAVPZ}{d-aug-cc-pV5Z} + +\begin{tabular} + & & \multicolumn{16}{c}{\AVTZ} \\ + & &TBE(FC) & CIS(D) & CC2 & EOM-MP2 & STEOM-CCSD & CCSD & CCSDR(3) & CCSDT-3 & CC3 & SOS-ADC(2) [TM] & SOS-CC2 [TM] & SCS-CC2 [TM] & SOS-ADC(2) [QM] & ADC(2) & ADC(3) & ADC(2.5) \\ +Carbonylfluoride& $^1A_2$ &7.31 &7.38 &7.47 &7.39 &7.07 &7.36 &7.32 &7.32 &7.31 &7.27 &7.48 &7.47 &7.04 &7.22 &7.32 &7.27\\ + & $^3A_2$ &7.06 &7.08 &7.14 &7.08 &6.82 &7.03 & & &7.03 &7.05 &7.24 &7.21 &6.81 &6.91 &7.01 &6.96\\ +\ce{CCl2} & $^1B_1$ &2.59 &2.59 &2.58 &2.36 &2.35 &2.61 &2.59 &2.61 &2.61 &2.58 &2.67 &2.64 &2.44 &2.46 &2.41 &2.44\\ + & $^1A_2$ &4.40 &4.20 &4.27 &4.27 &4.33 &4.57 &4.37 &4.41 &4.35 &4.50 &4.61 &4.50 &4.29 &4.12 &4.76 &4.44\\ + & $^3B_1$ &1.22 &1.09 &1.15 &0.84 & &1.11 & & &1.20 &1.16 &1.27 &1.23 &1.06 &0.98 &0.91 &0.95\\ + & $^3A_2$ &4.31 &4.24 &4.20 &4.17 &4.23 &4.45 & & &4.28 &4.48 &4.59 &4.46 &4.29 &4.05 &4.62 &4.34\\ +\ce{CClF} & $^1A^{\prime\prime}$ &3.55 &3.56 &3.57 &3.34 &3.39 &3.57 &3.55 &3.56 &3.56 &3.54 &3.63 &3.61 &3.39 &3.44 &3.35 &3.40\\ +\ce{CF2} & $^1B_1$ &5.09 &5.06 &5.09 &4.90 &4.90 &5.09 &5.07 &5.08 &5.07 &5.05 &5.15 &5.13 &4.89 &4.94 &4.86 &4.90\\ + & $^3B_1$ &2.77 &2.63 &2.70 &2.47 &2.61 &2.69 & & &2.76 &2.74 &2.84 &2.79 &2.64 &2.54 &2.48 &2.51\\ +Difluorodiazirine&$^1B_1$ &3.74 &3.89 &3.74 &3.94 &3.56 &3.83 &3.76 &3.75 &3.74 &3.97 &3.97 &3.90 &3.77 &3.74 &3.52 &3.63\\ + &$^1A_2$ &7.00 &7.46 &7.19 &7.24 & &7.10 &7.05 &7.02 &7.02 &7.29 &7.28 &7.25 &7.10 &7.19 &6.70 &6.95\\ + &$^1B_2$ &8.52 &8.53 &8.29 &8.90 & &8.69 &8.55 &8.55 &8.50 &8.95 &8.82 &8.65 &8.77 &8.42 &8.50 &8.46\\ + &$^3B_1$ &3.03 &3.17 &3.03 &3.17 &2.91 &3.07 & & &3.03 &3.32 &3.33 &3.23 &3.14 &3.01 &2.77 &2.89\\ + &$^3B_2$ &5.44 &5.89 &5.77 &5.97 & &5.40 & & &5.45 &5.53 &5.55 &5.63 &5.41 &5.72 &5.04 &5.38\\ + &$^3B_1$ &5.80 &6.13 &5.99 &5.71 &5.59 &5.84 & & &5.81 &6.20 &6.21 &6.13 &6.05 &5.97 &5.47 &5.72\\ +Formylfluoride & $^1A^{\prime\prime}$ &5.96 &6.03 &6.14 &6.00 &5.88 &6.02 &5.99 &6.00 &5.99 &5.99 &6.19 &6.17 &5.78 &5.91 &5.93 &5.92\\ + & $^3A^{\prime\prime}$ &5.73 &5.63 &5.70 &5.60 &5.51 &5.60 & & &5.62 &5.67 &5.85 &5.80 &5.48 &5.50 &5.54 &5.52\\ +\ce{HCCl} & $^1A^{\prime\prime}$ &1.98 &1.95 &1.91 &1.65 &1.80 &1.99 &1.95 &1.98 &1.97 &2.01 &2.06 &2.01 &1.88 &1.84 &1.81 &1.83\\ +\ce{HCF} &$^1A^{\prime\prime}$ &2.49 &2.54 &2.44 &2.19 &2.32 &2.51 &2.48 &2.50 &2.49 &2.51 &2.58 &2.53 &2.38 &2.34 &2.30 &2.32\\ +\ce{HCP} & $^1\Sigma^-$ &4.84 &5.07 &5.07 &4.83 &4.90 &4.87 &4.85 &4.84 &4.85 &5.02 &5.07 &5.07 &4.91 &5.02 &4.37 &4.70\\ + & $^1\Delta$ &5.15 &5.40 &5.41 &5.12 &5.22 &5.16 &5.16 &5.14 &5.15 &5.23 &5.29 &5.33 &5.12 &5.33 &4.66 &5.00\\ + & $^3\Sigma^+$&3.47 &3.74 &3.73 &3.55 &3.41 &3.36 & & &3.45 &3.37 &3.38 &3.50 &3.30 &3.69 &3.10 &3.40\\ + & $^3\Delta$ &4.22 &4.44 &4.43 &4.23 &4.20 &4.17 & & &4.22 &4.47 &4.52 &4.49 &4.39 &4.39 &3.79 &4.09\\ +\ce{HPO} & $^1A^{\prime\prime}$ &2.47 &2.54 &2.50 &2.44 &2.45 &2.54 &2.48 &2.48 &2.46 &2.57 &2.68 &2.62 &2.39 &2.35 &2.35 &2.35\\ +\ce{HPS} & $^1A^{\prime\prime}$ &1.59 &1.68 &1.68 &1.39 &1.55 &1.67 &1.59 &1.60 &1.59 &1.74 &1.79 &1.75 &1.60 &1.62 &1.39 &1.51\\ +\ce{HSiF} & $^1A^{\prime\prime}$ &3.05 &3.16 &3.14 &2.78 &3.02 &3.12 &3.07 &3.08 &3.07 &3.22 &3.24 &3.21 &3.12 &3.11 &2.88 &3.00\\ +\ce{SiCl2} &$^1B_1$ &3.91 &3.99 &3.99 &3.70 &3.80 &3.96 &3.89 &3.91 &3.90 &4.01 &4.04 &4.02 &3.89 &3.95 &3.76 &3.86\\ + &$^3B_1$ &2.48 &2.40 &2.39 &2.18 & &2.45 & & &2.48 &2.51 &2.52 &2.48 &2.44 &2.35 &2.31 &2.33\\ +Silylidene &$^1A_2$ &2.11 &2.39 &2.37 &2.09 &2.21 &2.29 &2.16 &2.17 &2.15 &2.35 &2.35 &2.35 &2.24 &2.37 &1.87 &2.12\\ + &$^1B_2$ &3.78 &3.91 &3.85 &3.66 &3.81 &3.88 &3.79 &3.80 &3.78 &3.98 &3.94 &3.91 &3.87 &3.88 &3.40 &3.64\\ +\end{tabular} \ No newline at end of file diff --git a/docs/examples/other/exotic-si3.tex b/docs/examples/other/exotic-si3.tex new file mode 100644 index 00000000..b1845fb4 --- /dev/null +++ b/docs/examples/other/exotic-si3.tex @@ -0,0 +1,79 @@ +% methods +\newcommand{\TDDFT}{TD-DFT} +\newcommand{\CASSCF}{CASSCF} +\newcommand{\CASPT}{CASPT2} +\newcommand{\ADC}[1]{ADC(#1)} +\newcommand{\CC}[1]{CC#1} +\newcommand{\CCSD}{CCSD} +\newcommand{\EOMCCSD}{EOM-CCSD} +\newcommand{\CCSDT}{CCSDT} +\newcommand{\CCSDTQ}{CCSDTQ} +\newcommand{\CI}{CI} +\newcommand{\sCI}{sCI} +\newcommand{\exCI}{exCI} +\newcommand{\FCI}{FCI} + +% basis +\newcommand{\Pop}{6-31+G(d)} +\newcommand{\AVDZ}{aug-cc-pVDZ} +\newcommand{\AVTZ}{aug-cc-pVTZ} +\newcommand{\DAVTZ}{d-aug-cc-pVTZ} +\newcommand{\AVQZ}{aug-cc-pVQZ} +\newcommand{\ACVQZ}{aug-cc-pCVQZ} +\newcommand{\DAVQZ}{d-aug-cc-pVQZ} +\newcommand{\TAVQZ}{t-aug-cc-pVQZ} +\newcommand{\AVPZ}{aug-cc-pV5Z} +\newcommand{\DAVPZ}{d-aug-cc-pV5Z} + +\begin{tabular} + & & \multicolumn{5}{c}{\AVTZ} \\ + & &TBE(FC) & U-CCSD & RO-CCSD & U-CC3 & RO-CC3 \\ + Allyl &$^2B_1$ &3.39 &3.70 &3.48 &3.48 &3.44 \\ + &$^2A_1$ &4.99 &5.12 &5.01 &4.97 &4.95 \\ + \ce{BeF} &$^2\Pi$ &4.14 &4.18 &4.18 &4.15 &4.15 \\ + &$^2\Sigma^+$ &6.21 &6.31 &6.31 &6.21 &6.21 \\ + \ce{BeH} &$^2\Pi$ &2.49 &2.51 &2.51 &2.50 &2.50 \\ + &$^2\Pi$ &6.46 &6.47 &6.47 &6.46 &6.46 \\ + \ce{BH2} &$^2B_1$ &1.18 &1.20 &1.20 &1.19 &1.20 \\ + \ce{CH} &$^2\Delta$ &2.91 &3.18 &3.17 &3.11 &3.10 \\ + &$^2\Sigma^-$ &3.29 &4.58 &4.39 &3.61 &3.55 \\ + &$^2\Sigma^+$ &3.98 &5.47 &5.36 &4.45 &4.40 \\ + \ce{CH3} &$^2A_1^\prime$ &5.85 &5.89 &5.87 &5.86 &5.85 \\ + &$^2E^\prime$ &6.96 &7.00 &6.98 &6.97 &6.97 \\ + &$^2E^\prime$ &7.18 &7.21 &7.20 &7.19 &7.19 \\ + &$^2A_2^{\prime\prime}$ &7.65 &7.67 &7.66 &7.65 &7.65 \\ + \ce{CN} &$^2\Pi$ &1.34 &1.56 &1.34 &1.40 &1.36 \\ + &$^2\Sigma^+$ &3.22 &3.54 &3.35 &3.31 &3.26 \\ + \ce{CNO} &$^2\Sigma^+$ &1.61 &2.24 &2.25 &1.75 &1.77 \\ + &$^2\Pi$ &5.49 &5.68 &5.60 &5.52 &5.51 \\ + \ce{CO+} &$^2\Pi$ &3.28 &3.60 &3.29 &3.33 &3.29 \\ + &$^2\Sigma^+$ &5.81 &6.21 &6.02 &5.76 &5.68 \\ + \ce{F2BO} &$^2B_1$ &0.73 &0.74 &0.73 &0.71 &0.71 \\ + &$^2A_1$ &2.80 &2.84 &2.83 &2.79 &2.79 \\ + \ce{F2BS} &$^2B_1$ &0.51 &0.51 &0.49 &0.48 &0.48 \\ + &$^2A_1$ &2.99 &3.03 &3.01 &2.94 &2.93 \\ + \ce{H2BO} &$^2B_1$ &2.15 &2.14 &2.13 &2.17 &2.17 \\ + &$^2A_1$ &3.49 &3.53 &3.51 &3.52 &3.52 \\ + \ce{HCO} &$^2A^{\prime\prime}$ &2.09 &2.14 &2.13 &2.10 &2.11 \\ + &$^2A^\prime$ &5.45 &5.54 &5.53 &5.44 &5.44 \\ + \ce{HOC} &$^2A^{\prime\prime}$ &0.92 &0.95 &0.93 &0.93 &0.93 \\ + \ce{H2PO} &$^2A^{\prime\prime}$ &2.80 &2.91 &2.91 &2.83 &2.83 \\ + &$^2A^\prime$ &4.21 &4.26 &4.27 &4.21 &4.23 \\ + \ce{H2PS} &$^2A^{\prime\prime}$ &1.16 &1.18 &1.14 &1.16 &1.15 \\ + &$^2A^\prime$ &2.72 &2.79 &2.77 &2.75 &2.75 \\ + \ce{NCO} &$^2\Sigma^+$ &2.89 &3.04 &2.94 &2.94 &2.86 \\ + &$^2\Pi$ &4.73 &5.01 &5.02 &4.80 &4.81 \\ + \ce{NH2} &$^2A_1$ &2.12 &2.13 &2.12 &2.13 &2.12 \\ + Nitromethyl &$^2B_2$ &2.05 &2.47 &2.46 &2.06 &2.05 \\ + &$^2A_2$ &2.38 &2.71 &2.71 &2.47 &2.46 \\ + &$^2A_1$ &2.56 &2.94 &2.93 &2.56 &2.55 \\ + &$^2B_1$ &5.35 &5.59 &5.56 &5.38 &5.36 \\ + \ce{NO} &$^2\Sigma^+$&6.13 &6.23 &6.21 &6.13 &6.12 \\ + &$^2\Sigma^+$ &7.29 &7.40 &7.38 &7.30 &7.28 \\ + \ce{OH} &$^2\Sigma^+$ &4.10 &4.14 &4.13 &4.13 &4.13 \\ + &$^2\Sigma^-$ &8.02 &7.75 &7.76 &7.66 &7.66 \\ + \ce{PH2} &$^2A_1$ &2.77 &2.81 &2.78 &2.78 &2.77 \\ + Vinyl &$^2A^{\prime\prime}$ &3.26 &3.51 &3.35 &3.34 &3.30 \\ + &$^2A^{\prime\prime}$ &4.69 &4.91 &4.80 &4.76 &4.73 \\ + &$^2A^\prime$ &6.20 &6.38 &6.32 &6.22 &6.24 \\ + \end{tabular} \ No newline at end of file diff --git a/docs/example-tbe.tex b/docs/examples/tbe.tex similarity index 100% rename from docs/example-tbe.tex rename to docs/examples/tbe.tex