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Merge branch 'QUEST4' into QUEST4-bad-DOI
This commit is contained in:
commit
8470d2e3c1
43
docs/examples/exoticcolumn.tex
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docs/examples/exoticcolumn.tex
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\newcommand{\Pop}{6-31+G(d)}
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\newcommand{\AVDZ}{aug-cc-pVDZ}
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\newcommand{\AVTZ}{aug-cc-pVTZ}
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\newcommand{\AVQZ}{aug-cc-pVQZ}
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\newcommand{\AVFZ}{aug-cc-pV5Z}
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\newcommand{\Td}{\%T_1}
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\begin{tabular}
|
||||
& &\multicolumn{3}{c}{\AVTZ} & CBS & \multicolumn{4}{c}{\Pop} & \multicolumn{4}{c}{\AVDZ} & \multicolumn{4}{c}{\AVTZ} \\
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& & $f$ [CC3] &$\Td$ [TBE(FC)] & TBE(FC) & TBE &CC3 & CCSDT & CCSDTQ & CCSDTQP & CC3 & CCSDT & CCSDTQ & FCI &CC3 & CCSDT & CCSDTQ & FCI \\
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||||
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\\
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& $^3A_2$ & &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 \\
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||||
\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 & & \\
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||||
& $^1A_2$ & &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 & &\\
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||||
& $^3B_1$ & &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 \\
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||||
& $^3A_2$ & &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 & & \\
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||||
|
||||
\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 \\
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||||
\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 \\
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& $^3B_1$ & &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$0.01 \\
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||||
Difluorodiazirine&$^1B_1$ &0.002 &93.1&3.74$^c$ &3.73$^d$&3.83 &3.83 & & &3.80 &3.80 & & &3.74 &3.74&&\\
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&$^1A_2$ & &91.4&7.00$^c$ &6.98$^d$&7.13 &7.11 & & &7.11 &7.08 & & &7.02 &7.00&&\\
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&$^1B_2$ &0.026 &93.3&8.52$^c$ &8.54$^d$&8.51 &8.52 & & &8.45 &8.46 & & &8.50 &8.52&&\\
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&$^3B_1$ & &98.2&3.03$^e$ &3.03$^d$&3.09 &3.09 & & &3.06 &3.06 & & &3.03 &&&\\
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||||
&$^3B_2$ & &98.9&5.44$^e$ &5.46$^d$&5.48 &5.48 & & &5.47 &5.46 & & &5.45 &&&\\
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||||
&$^3B_1$ & &98.4&5.80$^e$ &5.81$^d$&5.86 &5.85 & & &5.83 &5.82 & & &5.81 &&&\\
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||||
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 & &\\
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& $^3A^{\prime\prime}$ & &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 & &\\
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\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$0.00\\
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||||
\ce{HCF} &$^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\\
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||||
\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\\
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||||
& $^1\Delta$ & &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\\
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||||
& $^3\Sigma^+$& &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\\
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||||
& $^3\Delta$ & &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\\
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||||
\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\\
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\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\\
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\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$0.00\\
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||||
\ce{SiCl2} &$^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$0.03\\
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||||
&$^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$0.04\\
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||||
Silylidene &$^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$0.01\\
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||||
&$^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\\
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||||
\end{tabular}
|
||||
61
docs/examples/other/exotic-si1.tex
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61
docs/examples/other/exotic-si1.tex
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% 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) \\
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||||
Carbonylfluoride& $^1A_2$ &7.33 &7.34 &7.31 &7.31 & &7.29 &7.28 &7.31\\
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||||
& $^3A_2$ &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\\
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||||
& $^1A_2$ &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\\
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||||
\ce{CF2} & $^1B_1$ &5.18 &5.12 &5.07 &5.06 & &5.02 &5.02 &5.05\\
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||||
& $^3B_1$ &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 & &&&\\
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||||
&$^3B_2$ &5.48 &5.47 &5.45 &5.47 & &&&\\
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||||
&$^3B_1$ &5.86 &5.83 &5.81 &5.82 & &&&\\
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||||
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\\
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||||
\ce{HCP} & $^1\Sigma^-$ &5.19 &5.06 &4.85 &4.83 &4.83 &4.82 &4.81 &4.82\\
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& $^1\Delta$ &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\\
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||||
& $^3\Delta$ &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\\
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||||
\ce{HPS} & $^1A^{\prime\prime}$ &1.57 &1.60 &1.59 &1.60 &1.59 &1.59 &1.59 &1.61\\
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||||
\ce{HSiF} & $^1A^{\prime\prime}$ &3.09 &3.08 &3.07 &3.07 &3.06 &3.06 &3.06 &3.07\\
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\ce{SiCl2} &$^1B_1$ &3.94 &3.93 &3.90 &3.91 &3.91 &3.91 &3.90 &3.92\\
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&$^3B_1$ &2.39 &2.45 &2.48 &2.49 &2.52 &2.52 &2.52 &2.50\\
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Silylidene &$^1A_2$ &2.14 &2.18 &2.15 &2.16 &2.15 &2.16 &2.15 &2.16\\
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&$^1B_2$ &3.88 &3.81 &3.78 &3.79 &3.78 &3.78 &3.78 &3.80\\
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||||
\end{tabular}
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61
docs/examples/other/exotic-si2.tex
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61
docs/examples/other/exotic-si2.tex
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% 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}
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||||
\newcommand{\DAVQZ}{d-aug-cc-pVQZ}
|
||||
\newcommand{\TAVQZ}{t-aug-cc-pVQZ}
|
||||
\newcommand{\AVPZ}{aug-cc-pV5Z}
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||||
\newcommand{\DAVPZ}{d-aug-cc-pV5Z}
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||||
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||||
\begin{tabular}
|
||||
& & \multicolumn{16}{c}{\AVTZ} \\
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||||
& &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}
|
||||
79
docs/examples/other/exotic-si3.tex
Normal file
79
docs/examples/other/exotic-si3.tex
Normal file
@ -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}
|
||||
Loading…
Reference in New Issue
Block a user