Add data from QUEST#6 main paper
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\newcommand{\DZ}{cc-pVDZ}
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\newcommand{\TZ}{cc-pVTZ}
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\newcommand{\QZ}{cc-pVQZ}
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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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\begin{dfbOptions}
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\format{CT1}
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\initialState[Dipeptide]{^1A^\prime}
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\initialState[$\beta$-Dipeptide]{^1A^\prime}
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\excludecolumns{2,3,4,16,18,19,21}
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\set{QUEST#6}{0}
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\geometry{CC3}{cc-pVTZ}
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\geometry[Dimethylaminobenzonitrile]{CCSD(T)}{cc-pVTZ}
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\geometry[Dimethylaniline]{CCSD(T)}{cc-pVTZ}
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\geometry[Dipeptide]{MP2}{6-31G*}
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\geometry[$\beta$-Dipeptide]{MP2}{6-31G*}
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\geometry[Hydrogen Chloride]{CC3}{aug-cc-pVTZ}
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\geometry[Nitrodimethylaniline]{CCSD(T)}{cc-pVTZ}
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\geometry[Nitropyridine]{CCSD(T)}{cc-pVTZ}
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\geometry[N-Phenylpyrrole]{CCSD(T)}{cc-pVTZ}
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\geometry[Twisted Dimethylaniline]{CCSD(T)}{cc-pVTZ}
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\geometry[Twisted N-Phenylpyrrole]{CCSD(T)}{cc-pVTZ}
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\end{dfbOptions}
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\begin{tabular}
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& & \multicolumn{3}{c}{{\TZ}} & \multicolumn{4}{c}{{\DZ}} & \multicolumn{4}{c}{{\TZ}} & \multicolumn{3}{c}{{\AVTZ}} & \multicolumn{2}{c}{{\AVQZ}} & \multicolumn{4}{c}{Litt.} \\
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Molecule & State &$d^{\text{CT}}_{\text{CAM}}$&$r^{\text{eh}}_{\text{ADC}}$ &$r^{\text{eh}}_{\text{BSE}}$
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& CCSD & CCSDT-3 & CC3 & CCSDT & CCSD & CCSDT-3 & CC3 & TBE & CCSD& CCSDT-3& TBE &$\Delta\Delta E^{\text{CC2}}_{\text{AQZ}} $ & TBE & Th. & Th. & Exp. & Exp.\\
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Aminobenzonitrile & 2 $A_1$ ($\pi \rightarrow \pi^\star$)& 1.15 & 1.01 & 2.05 & 5.53 & 5.43 & 5.39 & 5.39 & 5.41 & 5.30 & 5.25 & 5.26 & 5.23 & 5.13 & 5.09 & 0.00 & 5.09 & 4.98$^a$& 5.13$^b$& 4.76$^c$ &\\
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Aniline & 2 $A_1$ ($\pi \rightarrow \pi^\star$) & 1.02 & 0.83 & 1.91 & 6.16 & 6.08 & 6.04 & 6.05 & 5.99 & 5.90 & 5.86 & 5.87 & 5.60 & 5.53 & 5.50 & -0.02 & 5.48 & 5.42$^d$& 5.34$^e$& 5.39$^f$& \\
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Azulene & 2 $A_1$ ($\pi \rightarrow \pi^\star$) & 1.16 & 1.06 & 2.36 & 4.12 & 4.01 & 3.98 & 3.99 & 4.02 & 3.92 & 3.88 & 3.89 & 3.97 & & 3.85 & 0.00 & 3.84 & 3.81$^g$& 3.46$^h$& 3.56$^i$& 3.57$^j$\\
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& 2 $B_2$ ($\pi \rightarrow \pi^\star$) & 1.02 & 0.95 & 2.43 & 4.89 & 4.68 & 4.60 & 4.62 & 4.82 & 4.61 & 4.52 & 4.55 & 4.78 & & 4.50 & -0.01 & 4.49 & 4.15$^g$& 4.13$^h$& 4.23$^k$ &\\
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Benzonitrile & 1 $A_2$ ($\pi_{\text{CN}} \rightarrow \pi^\star$)
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& 1.17 & 1.18 & 1.73 & 7.48 & 7.31 & 7.25 & 7.27 & 7.33 & 7.15 & 7.08 & 7.10 & 7.28 & 7.10 & 7.05 & 0.00 & 7.05 & 7.37$^a$ &&&\\
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Benzothiadiazole & 1 $B_2$ ($\pi \rightarrow \pi^\star$)& 1.41 & 1.24 & 2.30 & 4.82 & 4.59 & 4.50 & 4.56 & 4.63 & 4.40 & 4.30 & 4.37 & 4.56 & 4.32 & 4.29 & -0.01 & 4.28 & & & 3.52$^l$ &\\
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Dimethylaminobenzonitrile
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& 2 $A_1$ ($\pi \rightarrow \pi^\star$) & 1.48 & 1.44 & 2.15 & 5.20 & 5.10 & 5.05 & 5.06 & 5.10 & 4.99 & 4.93 & 4.94 & 5.02 & & 4.86 & 0.00 & 4.86 & 4.90$^m$& 4.94$^n$& 4.57$^o$& \\
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Dimethylaniline & 1 $B_2$ ($\pi \rightarrow \pi^\star$) & 1.13 & 0.98 & 2.20 & 4.74 & 4.63 & 4.59 & 4.58 & 4.66 & 4.53 & 4.48 & 4.47 & 4.58 & & 4.39 & 0.00 & 4.40 & 4.30$^p$& 4.48$^q$& 4.30$^r$ &\\
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& 2 $A_1$ ($\pi \rightarrow \pi^\star$) & 1.25 & 1.22 & 2.02 & 5.81 & 5.73 & 5.68 & 5.69 & 5.68 & 5.58 & 5.53 & 5.54 & 5.54 & & 5.40 & 0.00 & 5.40 & 5.06$^p$& & 5.16$^r$ &\\
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Dipeptide & 7 $A^{\prime\prime}$ ($n_1 \rightarrow \pi_2^\star$) & 2.17 & 3.62 & 3.35 & 9.07 & 8.53 & 8.28 & 8.39 & 8.92 & 8.31 & 8.04 & 8.15 & & & & & & 8.07$^s$ & 8.33$^t$ &&\\
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$\beta$-Dipeptide & 7 $A^\prime$ ($\pi_1 \rightarrow \pi_2^\star$)& 2.36 & 3.16 & 3.11 & 9.13 & 8.85 & 8.72 & 8.77 & 8.90 & 8.59 & & 8.51$^u$& & & & & & 7.99$^s$ & 8.59$^t$&&\\
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& 10 $A^{\prime\prime}$($n_1 \rightarrow \pi_2^\star$) & 2.29 & 4.35 & 3.22 & 9.83 & 9.32 & 9.08 & 9.20 & 9.58 & 9.02 & & 8.90$^u$& & & & & & 9.13$^s$ & 9.08$^t$&&\\
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Hydrogen Chloride & 1 $\Pi$ ($n \rightarrow \sigma^\star$) & 1.05 & 0.95 & 1.66 & 8.29 & 8.24 & 8.23 & 8.23 & 8.18 & 8.12 & 8.11 & 8.10$^v$& 7.91& 7.85 & 7.84$^v$& & 7.88$^w$& 7.86$^x$& 8.23$^y$ & &\\
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Nitroaniline & 2 $A_1$ ($\pi \rightarrow \pi^\star$)& 2.02 & 2.08 & 2.27 & 4.96 & 4.79 & 4.70 & 4.76 & 4.80 & 4.61 & 4.51 & 4.57 & 4.63 & & 4.40 & -0.01 & 4.39 & 4.54$^t$& 4.30$^{z}$&&\\
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Nitrobenzene & 2 $A_1$ ($\pi \rightarrow \pi^\star$) & 1.66 & 1.51 & 2.07 & 6.00 & 5.84 & 5.78 & 5.83 & 5.77 & 5.59 & 5.52 & 5.57 & 5.62 & 5.43 & 5.41 & -0.01& 5.39& 4.99$^{aa}$& 5.27$^{ab}$& 4.62$^{ac}$& 5.11$^{ad}$\\
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Nitrodimethylaniline & 2 $A_1$ ($\pi \rightarrow \pi^\star$)& 2.18 & 2.41 & 2.37 & 4.68 & 4.51 & 4.42 & 4.48 & 4.53 & 4.33 & 4.22 & 4.28 & 4.39 & & 4.14 & -0.01 & 4.13 & & & 3.89$^{ae}$&\\
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Nitropyridine N-Oxide & 2 $A_1$ ($\pi \rightarrow \pi^\star$)& 1.70 & 1.97 & 2.07 & 4.60 & 4.39 & 4.28 & & 4.46 & 4.24 & 4.13 & 4.24$^{af}$& 4.32& 4.10 & 4.10 & 0.00 & 4.10 & 4.32$^{ag}$ & & 3.80$^{ah}$&\\
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N-Phenylpyrrole & 2 $B_2$ ($\pi \rightarrow \pi^\star$)& 2.11 & 2.13 & 2.07 & 6.02 & 5.77 & 5.67 & 5.70 & 5.84 & 5.60 & 5.50 & 5.53 & 5.63 & & 5.32 & 0.00 & 5.32 & 5.52$^t$& 5.21$^{ai}$ &&\\
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& 3 $A_1$ ($\pi \rightarrow \pi^\star$) & 2.28 & 3.54 & 3.54 & 6.72 & 6.33 & 6.17 & 6.24 & 6.52 & 6.14 & 5.97 & 6.04 & 6.34 & & 5.85 & 0.00 & 5.86 & 6.07$^t$& 5.69$^{ai}$& &\\
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Phthalazine & 1 $A_2$ ($n \rightarrow \pi^\star$) & 1.11 & 1.87 & 2.00 & 4.24 & 4.05 & 3.92 & 3.95 & 4.26 & 4.03 & 3.89 & 3.93 & 4.25 & 4.01 & 3.91 & 0.01 & 3.91 & 3.74$^{aj}$& 3.68$^{ak}$ & 3.61$^{al}$& 3.01$^{am}$ \\
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& 1 $B_1$ ($n \rightarrow \pi^\star$) & 1.13 & 1.87 & 1.86 & 4.67 & 4.49 & 4.38 & 4.40 & 4.64 & 4.43 & 4.32 & 4.34 & 4.61 & 4.40 & 4.31 & 0.00 & 4.31 & 4.20$^{aj}$& 4.12$^{ak}$ & 3.91$^{al}$& 3.72$^{am}$ \\
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Quinoxaline & 1 $B_2$ ($\pi \rightarrow \pi^\star$) & 1.51 & 1.76 & 2.42 & 5.20 & 4.99 & 4.90 & 4.95 & 5.00 & 4.79 & 4.69 & 4.74 & 4.91 & 4.69 & 4.64 & -0.01& 4.63 & 4.45$^{aj}$& 4.20$^{ak}$& 4.34$^{al}$& 3.96$^{an}$\\
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& 3 $A_1$ ($\pi \rightarrow \pi^\star$)& 1.12 & 0.97 & 2.18 & 6.13 & 5.97 & 5.90 & 5.89 & 6.01 & 5.84 & 5.76 & 5.75 & 5.91 & 5.75 & 5.66 & -0.01 & 5.65 & & & 5.36$^{al}$& 5.36$^{an}$ \\
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& 2 $B_1$ ($n \rightarrow \pi^\star$) & 1.21 & 1.85 & 2.30 & 6.94 & 6.59 & 6.39 & 6.46 & 6.87 & 6.48 & 6.26 & 6.33 & 6.73 & 6.36 & 6.21 & 0.01 & 6.22 & & & & \\
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Twisted DMABN & 1 $A_2$($n \rightarrow \pi^\star$) & 1.99 & 2.69 & 2.64 & 4.43 & 4.31 & 4.23 & 4.24 & 4.41 & 4.25 & 4.15 & 4.17 & 4.35 & & 4.11 & 0.01 & 4.12 & 4.25$^{ao}$&&& \\
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& 1 $B_1$($n \rightarrow \pi^\star$) & 1.74 & 2.60 & 2.17 & 5.27 & 5.07 & 4.95 & 4.98 & 5.19 & 4.95 & 4.81 & 4.84 & 5.09 & & 4.74 & 0.01 & 4.75 & 5.09$^{ao}$& &&\\
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Twisted PP & 2 $B_2$ ($\pi \rightarrow \pi^\star$)& 2.33 & 3.32 & 3.51 & 6.19 & 5.91 & 5.79 & 5.85 & 6.10 & 5.80 & 5.67 & 5.73 & 5.95 & & 5.58 & 0.00 & 5.58 & 5.79$^{ao}$& 5.35$^{ap}$ &&\\
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& 2 $A_1$ ($\pi \rightarrow \pi^\star$)& 2.38 & 3.32 & 2.96 & 6.37 & 6.09 & 5.97 & 6.03 & 6.18 & 5.89 & 5.76 & 5.82 & 6.00 & & 5.64 & 0.00 & 5.65 & & 5.45$^{ap}$ &&\\
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& 1 $A_2$ ($\pi \rightarrow \pi^\star$)& 2.32 & 3.27 & 3.07 & 6.41 & 6.21 & 6.11 & 6.14 & 6.35 & 6.12 & 6.01 & 6.04 & 6.26 & & 5.95 & 0.01 & 5.95 & & 5.89$^{ap}$ &&\\
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& 1 $B_1$ ($\pi \rightarrow \pi^\star$)& 2.37 & 3.37 & 3.15 & 6.78 & 6.54 & 6.42 & 6.46 & 6.61 & 6.36 & 6.24 & 6.28 & 6.50 & & 6.16 & 0.01 & 6.17 & 6.31$^{ao}$ & &&\\
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\end{tabular}
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\newcommand{\DZ}{cc-pVDZ}
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\newcommand{\TZ}{cc-pVTZ}
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\newcommand{\QZ}{cc-pVQZ}
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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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\begin{dfbOptions}
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\format{CT2}
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\initialState[Dipeptide]{^1A^\prime}
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\initialState[$\beta$-Dipeptide]{^1A^\prime}
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\set{QUEST#6}{0}
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\geometry{CC3}{cc-pVTZ}
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\geometry[Dimethylaminobenzonitrile]{CCSD(T)}{cc-pVTZ}
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\geometry[Dimethylaniline]{CCSD(T)}{cc-pVTZ}
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\geometry[Dipeptide]{MP2}{6-31G*}
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\geometry[$\beta$-Dipeptide]{MP2}{6-31G*}
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\geometry[Hydrogen Chloride]{CC3}{aug-cc-pVTZ}
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\geometry[Nitrodimethylaniline]{CCSD(T)}{cc-pVTZ}
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\geometry[Nitropyridine]{CCSD(T)}{cc-pVTZ}
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\geometry[N-Phenylpyrrole]{CCSD(T)}{cc-pVTZ}
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\geometry[Twisted Dimethylaniline]{CCSD(T)}{cc-pVTZ}
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\geometry[Twisted N-Phenylpyrrole]{CCSD(T)}{cc-pVTZ}
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\defaultBasis{cc-pVTZ}
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\end{dfbOptions}
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\begin{tabular}
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Molecule & State &TBE &CIS(D) &EOM-MP2&SOPPA&RPA(D) &CC2 &CCSD &CCSD(T)(a)* &CCSDR(3) &CCSDT-3 &CC3 &ADC(2) &ADC(3) &ADC(2.5) & BSE@HF & BSE@PBE0 \\
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Aminobenzonitrile& 2 $A_1$ ($\pi \rightarrow \pi^\star$) &5.26 &5.57 &5.61 &4.62 &5.21 &5.26 &5.41 &5.32 &5.31 &5.30 &5.25 &5.16 &5.09 &5.12 &5.22 &5.11 \\
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Aniline &2 $A_1$ ($\pi \rightarrow \pi^\star$) &5.87 &6.19 &6.12 &5.27 &5.85 &5.86 &5.99 &5.91 &5.90 &5.90 &5.86 &5.79 &5.74 &5.76 &5.80 &5.64 \\
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Azulene &2 $A_1$ ($\pi \rightarrow \pi^\star$) &3.89 &4.14 &4.37 &3.27 &3.93 &3.94 &4.02 &3.98 &3.98 &3.92 &3.88 &3.86 &3.65 &3.75 &3.57 &3.45 \\
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&2 $B_2$ ($\pi \rightarrow \pi^\star$) &4.55 &4.78 &5.23 &4.05 &5.14 &4.69 &4.82 &4.69 &4.68 &4.61 &4.52 &4.67 &4.45 &4.56 &4.64 &4.40 \\
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Benzonitrile&1 $A_2$ ($\pi_{\text{CN}} \rightarrow \pi^\star$)
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&7.10 &7.85 &7.52 &6.76 &7.69 &7.32 &7.33 &7.17 &7.16 &7.15 &7.08 &7.28 &6.77 &7.03 &7.03 &6.58 \\
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Benzothiadiazole&1 $B_2$ ($\pi \rightarrow \pi^\star$) &4.37 &4.74 &5.03 &3.79 &4.37 &4.47 &4.63 &4.45 &4.44 &4.40 &4.30 &4.46 &4.04 &4.25 &4.16 &3.89 \\
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Dimethylaminobenzonitrile
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&2 $A_1$ ($\pi \rightarrow \pi^\star$) &4.94 &5.26 &5.33 &4.20 &4.92 &4.85 &5.10 &5.00 &4.99 &4.99 &4.93 &4.73 &4.87 &4.80 &4.97 &4.89 \\
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Dimethylaniline&1 $B_2$ ($\pi \rightarrow \pi^\star$) &4.47 &4.67 &4.90 &3.92 &4.22 &4.49 &4.66 &4.54 &4.55 &4.53 &4.48 &4.47 &4.51 &4.49 &4.78 &4.56 \\
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&2 $A_1$ ($\pi \rightarrow \pi^\star$) &5.54 &5.95 &5.85 &4.85 &5.63 &5.44 &5.68 &5.59 &5.58 &5.58 &5.53 &5.35 &5.52 &5.44 &5.58 &5.42 \\
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Dipeptide & 7 $A^{\prime\prime}$ ($n_1 \rightarrow \pi_2^\star$) &8.15 &9.51 &9.01 &7.48 &9.37 &7.89 &8.92 &8.37 &8.33 &8.31 &8.04 &7.82 &9.22 &8.52 &9.03 &8.59 \\
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$\beta$-Dipeptide&7 $A^\prime$ ($\pi_1 \rightarrow \pi_2^\star$) &8.51 &8.60 &9.00 &7.96 &8.44 &8.34 &8.90 &8.63 &8.59$^a$ &8.59 &8.46$^b$&8.30 &8.88 &8.59 &9.12 &8.84 \\
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&10 $A^{\prime\prime}$($n_1 \rightarrow \pi_2^\star$) &8.90 &9.71 &9.63 &8.16 &9.67 &8.52 &9.58 &9.14 &9.08$^a$ &9.02 &8.78$^b$&8.45 &9.76$^c$&9.10 &9.67 &9.38 \\
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Hydrogen Chloride&1 $\Pi$ ($n \rightarrow \sigma^\star$) &8.10 &8.32 &7.98 &8.05 &8.07 &8.28 &8.18 &8.10 &8.10 &8.12 &8.11 &8.30 &8.02 &8.16 &8.41 &7.72 \\
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Nitroaniline & 2 $A_1$ ($\pi \rightarrow \pi^\star$) &4.57 &4.75 &5.15 &3.85 &4.36 &4.55 &4.80 &4.67 &4.65 &4.61 &4.51 &4.44 &4.42 &4.43 &4.55 &4.47 \\
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Nitrobenzene& 2 $A_1$ ($\pi \rightarrow \pi^\star$) &5.57 &5.93 &6.11 &4.95 &5.57 &5.63 &5.77 &5.67 &5.64 &5.59 &5.52 &5.55 &5.31 &5.43 &5.47 &5.25 \\
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Nitrodimethylaniline&2 $A_1$ ($\pi \rightarrow \pi^\star$) &4.28 &4.44 &4.89 &3.47 &4.06 &4.18 &4.53 &4.39 &4.37 &4.33 &4.22 &4.05 &4.21 &4.13 &4.30 &4.28 \\
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Nitropyridine N-Oxide&2 $A_1$ ($\pi \rightarrow \pi^\star$)&4.24 &4.26 &4.71 &2.88 &4.52 &4.10 &4.46 &4.31 &4.28 &4.24$^d$ &4.13$^d$&3.62 &4.17 &3.90 &3.85 &4.05 \\
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N-Phenylpyrrole&2 $B_2$ ($\pi \rightarrow \pi^\star$) &5.53 &5.98 &6.06 &5.08 &5.62 &5.55 &5.84 &5.62 &5.61 &5.60 &5.50 &5.57 &5.46 &5.52 &5.59 &5.29 \\
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&3 $A_1$ ($\pi \rightarrow \pi^\star$) &6.04 &6.35 &6.76 &5.66 &6.23 &6.02 &6.52 &6.18 &6.16 &6.14 &5.97 &6.07 &6.16 &6.11 &6.35 &6.03 \\
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Phthalazine &1 $A_2$ ($n \rightarrow \pi^\star$) &3.93 &4.31 &4.47 &3.24 &3.91 &3.78 &4.26 &4.05 &4.04 &4.03 &3.89 &3.79 &4.19 &3.99 &4.39 &3.92 \\
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&1 $B_1$ ($n \rightarrow \pi^\star$) &4.34 &4.75 &4.93 &3.61 &4.27 &4.22 &4.64 &4.46 &4.46 &4.43 &4.32 &4.23 &4.49 &4.36 &4.73 &4.28 \\
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Quinoxaline &1 $B_2$ ($\pi \rightarrow \pi^\star$) &4.74 &5.17 &5.32 &4.05 &4.92 &4.66 &5.00 &4.82 &4.81 &4.79 &4.69 &4.65 &4.64 &4.64 &4.53 &4.28 \\
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&3 $A_1$ ($\pi \rightarrow \pi^\star$) &5.75 &5.90 &6.36 &5.23 &5.43 &5.83 &6.01 &5.86 &5.86 &5.84 &5.76 &5.82 &5.59 &5.71 &6.83 &5.70 \\
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&2 $B_1$ ($n \rightarrow \pi^\star$) &6.33 &6.81 &7.13 &5.79 &6.45 &6.17 &6.87 &6.50 &6.49 &6.48 &6.26 &6.25 &6.79 &6.52 &6.88 &6.42 \\
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Twisted DMABN&1 $A_2$($n \rightarrow \pi^\star$) &4.17 &3.82 &4.55 &3.36 &3.49 &3.89 &4.41 &4.23 &4.23 &4.25 &4.15 &3.84 &4.56 &4.20 &4.61 &4.32 \\
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&1 $B_1$($n \rightarrow \pi^\star$) &4.84 &4.38 &5.33 &4.07 &4.12 &4.50 &5.19 &4.91 &4.91 &4.95 &4.81 &4.50 &5.40 &4.95 &5.34 &5.05 \\
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Twisted PP &2 $B_2$ ($\pi \rightarrow \pi^\star$) &5.73 &5.55 &6.37 &5.23 &5.35 &5.64 &6.10 &5.79 &5.79 &5.80 &5.67 &5.67 &5.87 &5.77 &6.04 &5.65 \\
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&2 $A_1$ ($\pi \rightarrow \pi^\star$) &5.82 &6.09 &6.41 &5.41 &5.81 &5.78 &6.18 &5.92 &5.91 &5.89 &5.76 &5.82 &5.93 &5.87 &6.07 &5.80 \\
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&1 $A_2$ ($\pi \rightarrow \pi^\star$) &6.04 &5.90 &6.63 &5.43 &5.56 &5.92 &6.35 &6.11 &6.11 &6.12 &6.01 &5.90 &6.24 &6.07 &6.41 &6.04 \\
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&1 $B_1$ ($\pi \rightarrow \pi^\star$) &6.28 &6.16 &6.86 &5.69 &5.91 &6.14 &6.61 &6.41 &6.38 &6.36 &6.24 &6.13 &6.57 &6.35 &6.60 &6.27 \\
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\end{tabular}
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@ -0,0 +1,24 @@
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\newcommand{\DZ}{cc-pVDZ}
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\newcommand{\TZ}{cc-pVTZ}
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\newcommand{\QZ}{cc-pVQZ}
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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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\begin{dfbOptions}
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\format{CT1}
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\excludecolumns{2,3,4,5,6,7,8,9,10,11,12,16,18,19,21}
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\set{QUEST#6}{0}
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\geometry{CC3}{aug-cc-pVTZ}
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\suffix{CT}
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\end{dfbOptions}
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\begin{tabular}
|
||||
& & \multicolumn{3}{c}{{\TZ}} & \multicolumn{4}{c}{{\DZ}} & \multicolumn{4}{c}{{\TZ}} & \multicolumn{3}{c}{{\AVTZ}} & \multicolumn{2}{c}{{\AVQZ}} & \multicolumn{4}{c}{Litt.} \\
|
||||
Molecule & State &$d^{\text{CT}}_{\text{CAM}}$&$r^{\text{eh}}_{\text{ADC}}$ &$r^{\text{eh}}_{\text{BSE}}$
|
||||
& CCSD & CCSDT-3 & CC3 & CCSDT & CCSD & CCSDT-3 & CC3 & TBE & CCSD& CCSDT-3& TBE &$\Delta\Delta E^{\text{CC2}}_{\text{AQZ}} $ & TBE & Th. & Th. & Exp. & Exp.\\
|
||||
Hydrogen Chloride & 1 $\Pi$ ($n \rightarrow \sigma^\star$) & 1.05 & 0.95 & 1.66 & 8.29 & 8.24 & 8.23 & 8.23 & 8.18 & 8.12 & 8.11 & 8.10$^v$& 7.91& 7.85 & 7.84$^v$& & 7.88$^w$& 7.86$^x$& 8.23$^y$ & &\\
|
||||
\end{tabular}
|
||||
|
|
@ -0,0 +1,64 @@
|
|||
\newcommand{\DZ}{cc-pVDZ}
|
||||
\newcommand{\TZ}{cc-pVTZ}
|
||||
\newcommand{\QZ}{cc-pVQZ}
|
||||
|
||||
\newcommand{\AVDZ}{aug-cc-pVDZ}
|
||||
\newcommand{\AVTZ}{aug-cc-pVTZ}
|
||||
\newcommand{\AVQZ}{aug-cc-pVQZ}
|
||||
|
||||
\begin{dfbOptions}
|
||||
\format{CT2}
|
||||
\initialState[Dipeptide]{^1A^\prime}
|
||||
\initialState[$\beta$-Dipeptide]{^1A^\prime}
|
||||
\set{QUEST#6}{0}
|
||||
\geometry{CC3}{aug-cc-pVQZ}
|
||||
\geometry[Dimethylaminobenzonitrile]{CCSD(T)}{cc-pVTZ}
|
||||
\geometry[Dimethylaniline]{CCSD(T)}{cc-pVTZ}
|
||||
\geometry[Dipeptide]{MP2}{6-31G*}
|
||||
\geometry[$\beta$-Dipeptide]{MP2}{6-31G*}
|
||||
\geometry[Hydrogen Chloride]{CC3}{aug-cc-pVTZ}
|
||||
\geometry[Nitrodimethylaniline]{CCSD(T)}{cc-pVTZ}
|
||||
\geometry[Nitropyridine]{CCSD(T)}{cc-pVTZ}
|
||||
\geometry[N-Phenylpyrrole]{CCSD(T)}{cc-pVTZ}
|
||||
\geometry[Twisted Dimethylaniline]{CCSD(T)}{cc-pVTZ}
|
||||
\geometry[Twisted N-Phenylpyrrole]{CCSD(T)}{cc-pVTZ}
|
||||
\defaultBasis{cc-pVQZ}
|
||||
\end{dfbOptions}
|
||||
|
||||
|
||||
|
||||
\begin{tabular}
|
||||
Molecule & State &TBE &CIS(D) &EOM-MP2&SOPPA&RPA(D) &CC2 &CCSD &CCSD(T)(a)* &CCSDR(3) &CCSDT-3 &CC3 &ADC(2) &ADC(3) &ADC(2.5) & BSE@HF & BSE@PBE0 \\
|
||||
Aminobenzonitrile& 2 $A_1$ ($\pi \rightarrow \pi^\star$) &5.26 &5.57 &5.61 &4.62 &5.21 &5.26 &5.41 &5.32 &5.31 &5.30 &5.25 &5.16 &5.09 &5.12 &5.22 &5.11 \\
|
||||
Aniline &2 $A_1$ ($\pi \rightarrow \pi^\star$) &5.87 &6.19 &6.12 &5.27 &5.85 &5.86 &5.99 &5.91 &5.90 &5.90 &5.86 &5.79 &5.74 &5.76 &5.80 &5.64 \\
|
||||
Azulene &2 $A_1$ ($\pi \rightarrow \pi^\star$) &3.89 &4.14 &4.37 &3.27 &3.93 &3.94 &4.02 &3.98 &3.98 &3.92 &3.88 &3.86 &3.65 &3.75 &3.57 &3.45 \\
|
||||
&2 $B_2$ ($\pi \rightarrow \pi^\star$) &4.55 &4.78 &5.23 &4.05 &5.14 &4.69 &4.82 &4.69 &4.68 &4.61 &4.52 &4.67 &4.45 &4.56 &4.64 &4.40 \\
|
||||
Benzonitrile&1 $A_2$ ($\pi_{\text{CN}} \rightarrow \pi^\star$)
|
||||
&7.10 &7.85 &7.52 &6.76 &7.69 &7.32 &7.33 &7.17 &7.16 &7.15 &7.08 &7.28 &6.77 &7.03 &7.03 &6.58 \\
|
||||
Benzothiadiazole&1 $B_2$ ($\pi \rightarrow \pi^\star$) &4.37 &4.74 &5.03 &3.79 &4.37 &4.47 &4.63 &4.45 &4.44 &4.40 &4.30 &4.46 &4.04 &4.25 &4.16 &3.89 \\
|
||||
Dimethylaminobenzonitrile
|
||||
&2 $A_1$ ($\pi \rightarrow \pi^\star$) &4.94 &5.26 &5.33 &4.20 &4.92 &4.85 &5.10 &5.00 &4.99 &4.99 &4.93 &4.73 &4.87 &4.80 &4.97 &4.89 \\
|
||||
Dimethylaniline&1 $B_2$ ($\pi \rightarrow \pi^\star$) &4.47 &4.67 &4.90 &3.92 &4.22 &4.49 &4.66 &4.54 &4.55 &4.53 &4.48 &4.47 &4.51 &4.49 &4.78 &4.56 \\
|
||||
&2 $A_1$ ($\pi \rightarrow \pi^\star$) &5.54 &5.95 &5.85 &4.85 &5.63 &5.44 &5.68 &5.59 &5.58 &5.58 &5.53 &5.35 &5.52 &5.44 &5.58 &5.42 \\
|
||||
Dipeptide & 7 $A^{\prime\prime}$ ($n_1 \rightarrow \pi_2^\star$) &8.15 &9.51 &9.01 &7.48 &9.37 &7.89 &8.92 &8.37 &8.33 &8.31 &8.04 &7.82 &9.22 &8.52 &9.03 &8.59 \\
|
||||
$\beta$-Dipeptide&7 $A^\prime$ ($\pi_1 \rightarrow \pi_2^\star$) &8.51 &8.60 &9.00 &7.96 &8.44 &8.34 &8.90 &8.63 &8.59$^a$ &8.59 &8.46$^b$&8.30 &8.88 &8.59 &9.12 &8.84 \\
|
||||
&10 $A^{\prime\prime}$($n_1 \rightarrow \pi_2^\star$) &8.90 &9.71 &9.63 &8.16 &9.67 &8.52 &9.58 &9.14 &9.08$^a$ &9.02 &8.78$^b$&8.45 &9.76$^c$&9.10 &9.67 &9.38 \\
|
||||
Hydrogen Chloride&1 $\Pi$ ($n \rightarrow \sigma^\star$) &8.10 &8.32 &7.98 &8.05 &8.07 &8.28 &8.18 &8.10 &8.10 &8.12 &8.11 &8.30 &8.02 &8.16 &8.41 &7.72 \\
|
||||
Nitroaniline & 2 $A_1$ ($\pi \rightarrow \pi^\star$) &4.57 &4.75 &5.15 &3.85 &4.36 &4.55 &4.80 &4.67 &4.65 &4.61 &4.51 &4.44 &4.42 &4.43 &4.55 &4.47 \\
|
||||
Nitrobenzene& 2 $A_1$ ($\pi \rightarrow \pi^\star$) &5.57 &5.93 &6.11 &4.95 &5.57 &5.63 &5.77 &5.67 &5.64 &5.59 &5.52 &5.55 &5.31 &5.43 &5.47 &5.25 \\
|
||||
Nitrodimethylaniline&2 $A_1$ ($\pi \rightarrow \pi^\star$) &4.28 &4.44 &4.89 &3.47 &4.06 &4.18 &4.53 &4.39 &4.37 &4.33 &4.22 &4.05 &4.21 &4.13 &4.30 &4.28 \\
|
||||
Nitropyridine N-Oxide&2 $A_1$ ($\pi \rightarrow \pi^\star$)&4.24 &4.26 &4.71 &2.88 &4.52 &4.10 &4.46 &4.31 &4.28 &4.24$^d$ &4.13$^d$&3.62 &4.17 &3.90 &3.85 &4.05 \\
|
||||
N-Phenylpyrrole&2 $B_2$ ($\pi \rightarrow \pi^\star$) &5.53 &5.98 &6.06 &5.08 &5.62 &5.55 &5.84 &5.62 &5.61 &5.60 &5.50 &5.57 &5.46 &5.52 &5.59 &5.29 \\
|
||||
&3 $A_1$ ($\pi \rightarrow \pi^\star$) &6.04 &6.35 &6.76 &5.66 &6.23 &6.02 &6.52 &6.18 &6.16 &6.14 &5.97 &6.07 &6.16 &6.11 &6.35 &6.03 \\
|
||||
Phthalazine &1 $A_2$ ($n \rightarrow \pi^\star$) &3.93 &4.31 &4.47 &3.24 &3.91 &3.78 &4.26 &4.05 &4.04 &4.03 &3.89 &3.79 &4.19 &3.99 &4.39 &3.92 \\
|
||||
&1 $B_1$ ($n \rightarrow \pi^\star$) &4.34 &4.75 &4.93 &3.61 &4.27 &4.22 &4.64 &4.46 &4.46 &4.43 &4.32 &4.23 &4.49 &4.36 &4.73 &4.28 \\
|
||||
Quinoxaline &1 $B_2$ ($\pi \rightarrow \pi^\star$) &4.74 &5.17 &5.32 &4.05 &4.92 &4.66 &5.00 &4.82 &4.81 &4.79 &4.69 &4.65 &4.64 &4.64 &4.53 &4.28 \\
|
||||
&3 $A_1$ ($\pi \rightarrow \pi^\star$) &5.75 &5.90 &6.36 &5.23 &5.43 &5.83 &6.01 &5.86 &5.86 &5.84 &5.76 &5.82 &5.59 &5.71 &6.83 &5.70 \\
|
||||
&2 $B_1$ ($n \rightarrow \pi^\star$) &6.33 &6.81 &7.13 &5.79 &6.45 &6.17 &6.87 &6.50 &6.49 &6.48 &6.26 &6.25 &6.79 &6.52 &6.88 &6.42 \\
|
||||
Twisted DMABN&1 $A_2$($n \rightarrow \pi^\star$) &4.17 &3.82 &4.55 &3.36 &3.49 &3.89 &4.41 &4.23 &4.23 &4.25 &4.15 &3.84 &4.56 &4.20 &4.61 &4.32 \\
|
||||
&1 $B_1$($n \rightarrow \pi^\star$) &4.84 &4.38 &5.33 &4.07 &4.12 &4.50 &5.19 &4.91 &4.91 &4.95 &4.81 &4.50 &5.40 &4.95 &5.34 &5.05 \\
|
||||
Twisted PP &2 $B_2$ ($\pi \rightarrow \pi^\star$) &5.73 &5.55 &6.37 &5.23 &5.35 &5.64 &6.10 &5.79 &5.79 &5.80 &5.67 &5.67 &5.87 &5.77 &6.04 &5.65 \\
|
||||
&2 $A_1$ ($\pi \rightarrow \pi^\star$) &5.82 &6.09 &6.41 &5.41 &5.81 &5.78 &6.18 &5.92 &5.91 &5.89 &5.76 &5.82 &5.93 &5.87 &6.07 &5.80 \\
|
||||
&1 $A_2$ ($\pi \rightarrow \pi^\star$) &6.04 &5.90 &6.63 &5.43 &5.56 &5.92 &6.35 &6.11 &6.11 &6.12 &6.01 &5.90 &6.24 &6.07 &6.41 &6.04 \\
|
||||
&1 $B_1$ ($\pi \rightarrow \pi^\star$) &6.28 &6.16 &6.86 &5.69 &5.91 &6.14 &6.61 &6.41 &6.38 &6.36 &6.24 &6.13 &6.57 &6.35 &6.60 &6.27 \\
|
||||
\end{tabular}
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2),cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.16 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2),cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.16 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2.5),cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.12 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2.5),cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.12 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.09 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.09 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : BSE@HF,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.22 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : BSE@HF,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.22 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : BSE@PBE0,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.11 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : BSE@PBE0,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.11 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC2,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.26 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC2,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.26 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,cc-pVDZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.39 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.25 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.25 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSD(T)(a)*,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.32 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSD(T)(a)*,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.32 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDR(3),cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.31 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDR(3),cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.31 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT-3,aug-cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.13 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT-3,cc-pVDZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.43 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT-3,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.30 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT-3,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.30 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT,cc-pVDZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.39 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.23 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSD,cc-pVDZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.53 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSD,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.41 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSD,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.41 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CIS(D),cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.57 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CIS(D),cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.57 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : EOM-MP2,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.61 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : EOM-MP2,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.61 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : Exp.,Litt.
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.76 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : RPA(D),cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.21 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : RPA(D),cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.21 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOPPA,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.62 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOPPA,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.62 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE,aug-cc-pVQZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.09 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE,aug-cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.09 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.26 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aminobenzonitrile
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.26 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2),cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.79 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2),cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.79 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2.5),cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.76 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2.5),cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.76 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.74 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.74 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : BSE@HF,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.80 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : BSE@HF,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.80 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : BSE@PBE0,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.64 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : BSE@PBE0,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.64 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC2,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.86 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC2,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.86 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,cc-pVDZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 6.04 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.86 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.86 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSD(T)(a)*,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.91 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSD(T)(a)*,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.91 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDR(3),cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.90 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDR(3),cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.90 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT-3,aug-cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.53 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT-3,cc-pVDZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 6.08 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT-3,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.90 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT-3,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.90 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT,cc-pVDZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 6.05 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.60 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSD,cc-pVDZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 6.16 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSD,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.99 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSD,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.99 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CIS(D),cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 6.19 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CIS(D),cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 6.19 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : EOM-MP2,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 6.12 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : EOM-MP2,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 6.12 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : Exp.,Litt.
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.39 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : RPA(D),cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.85 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : RPA(D),cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.85 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOPPA,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.27 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOPPA,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.27 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE,aug-cc-pVQZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.48 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE,aug-cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.50 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.87 _ _ false
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# Molecule : Aniline
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.87 _ _ false
|
||||
|
|
@ -0,0 +1,12 @@
|
|||
# Molecule : Azulene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2),cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.86 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.67 _ _ false
|
||||
|
|
@ -0,0 +1,12 @@
|
|||
# Molecule : Azulene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2),cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.86 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.67 _ _ false
|
||||
|
|
@ -0,0 +1,12 @@
|
|||
# Molecule : Azulene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2.5),cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.75 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.56 _ _ false
|
||||
|
|
@ -0,0 +1,12 @@
|
|||
# Molecule : Azulene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2.5),cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.75 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.56 _ _ false
|
||||
|
|
@ -0,0 +1,12 @@
|
|||
# Molecule : Azulene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.65 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.45 _ _ false
|
||||
|
|
@ -0,0 +1,12 @@
|
|||
# Molecule : Azulene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.65 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.45 _ _ false
|
||||
|
|
@ -0,0 +1,12 @@
|
|||
# Molecule : Azulene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : BSE@HF,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.57 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.64 _ _ false
|
||||
|
|
@ -0,0 +1,12 @@
|
|||
# Molecule : Azulene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : BSE@HF,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.57 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.64 _ _ false
|
||||
|
|
@ -0,0 +1,12 @@
|
|||
# Molecule : Azulene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : BSE@PBE0,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.45 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.40 _ _ false
|
||||
|
|
@ -0,0 +1,12 @@
|
|||
# Molecule : Azulene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : BSE@PBE0,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.45 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.40 _ _ false
|
||||
|
|
@ -0,0 +1,12 @@
|
|||
# Molecule : Azulene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC2,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.94 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.69 _ _ false
|
||||
|
|
@ -0,0 +1,12 @@
|
|||
# Molecule : Azulene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC2,cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.94 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.69 _ _ false
|
||||
|
|
@ -0,0 +1,12 @@
|
|||
# Molecule : Azulene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,cc-pVDZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.98 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.60 _ _ false
|
||||
|
|
@ -0,0 +1,12 @@
|
|||
# Molecule : Azulene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVQZ
|
||||
# set : QUEST#6,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.88 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.52 _ _ false
|
||||
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue