diff --git a/content/multipledataset.html b/content/multipledataset.html index a2239a58..6339d4fb 100644 --- a/content/multipledataset.html +++ b/content/multipledataset.html @@ -107,10 +107,16 @@ draft: false const subdoi = sub.filter(d => d.DOI.string === doi) for (mol of uniq(subdoi.map(d => d.molecule))) { const submol = subdoi.filter(d => d.molecule === mol) - const TBE = submol.find((d) => d.method.isTBE) - if (TBE !== undefined) { - for (dat of submol.filter((d) => d !== TBE)) { - dat.CopyExcitationsTypeFrom(TBE) + const source = submol.find((d) => { + if (d.DOI.string==="10.1021/acs.jctc.8b01205") { + return d.method.name==="CASPT2" && d.method.basis==="aug-cc-pVDZ" + } else { + return d.method.isTBE + } + }) + if (source !== undefined) { + for (dat of submol.filter((d) => d !== source)) { + dat.CopyExcitationsTypeFrom(source) } } } diff --git a/docs/example-double-tbe.tex b/docs/example-double-tbe.tex new file mode 100644 index 00000000..ccb79c84 --- /dev/null +++ b/docs/example-double-tbe.tex @@ -0,0 +1,41 @@ +\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{\DAVQZ}{d-aug-cc-pVQZ} +\newcommand{\TAVQZ}{t-aug-cc-pVQZ} +\newcommand{\AVFZ}{aug-cc-pV5Z} +\newcommand{\DAVFZ}{d-aug-cc-pV5Z} +\newcommand{\ra}{\rightarrow} +\newcommand{\pis}{\pi^\star} +\newcommand{\si}{\sigma} +\newcommand{\sis}{\sigma^\star} +\newcommand{\nO}{n_\text{O}} +\newcommand{\nN}{n_\text{N}} + +\begin{tabular} + Molecule & Transition & \multicolumn{2}{c}{Reference} & \multicolumn{2}{c}{Correction} & \multicolumnc{TBE} \\ + & & Level R/SB & $\Delta E_\text{R/SB}$ + & Level C/LB & $\Delta E_\text{C/LB} - \Delta E_\text{C/SB}$ &\\ + Acrolein & $1\,^1A^\prime \ra 3\,^1A^\prime$ & exFCI/6-31+G(d) & 8.00 & CC3/AVTZ & -0.13 & 7.87 \\ + Benzene & $1\,^1A_{1g} \ra 1\,^1E_{2g}$ & exFCI/6-31+G(d) & 8.40 & CC3/AVTZ & -0.12 & 8.28 \\ + & $1\,^1A_{1g} \ra 2\,^1A_{1g}$ & XMS-CASPT2/AVQZ & 10.54 & \cdash & \cdash & 10.54 \\ + Beryllium & $1\,^1S \ra 1\,^1D$ & Ref.~\onlinecite{Galvez_2002} & 7.06 & \cdash & \cdash & 7.06 \\ + Butadiene & $1\,^1A_g \ra 2\,^1A_g$ & exFCI/AVDZ & 6.51 & CC3/AVQZ & -0.01 & 6.50 \\ + Carbon dimer & $1\,^1\Sigma_g^+ \ra 1\,^1\Delta_g$ & exFCI/AVQZ & 2.06 & \cdash & \cdash & 2.06 \\ + & $1\,^1\Sigma_g^+ \ra 2\,^1\Sigma_g^+$ & exFCI/AVQZ & 2.40 & \cdash & \cdash & 2.40 \\ + Carbon trimer & $1\,^1\Sigma_g^+ \ra 1\,^1\Delta_g$ & exFCI/AVQZ & 5.23 & \cdash & \cdash & 5.23 \\ + & $1\,^1\Sigma_g^+ \ra 2\,^1\Sigma_g^+$ & exFCI/AVQZ & 5.86 & \cdash & \cdash & 5.86 \\ + Ethylene & $1\,^1A_g \ra 2\,^1A_g$ & exFCI/AVTZ & 12.92 & CC3/AVQZ & -0.36 & 12.56 \\ + Formaldehyde & $1\,^1A_1 \ra 3\,^1A_1$ & exFCI/AVTZ & 10.35 & CC3/AVQZ & -0.01 & 10.34 \\ + Glyoxal & $1\,^1A_g \ra 2\,^1A_g$ & exFCI/AVDZ & 5.48 & CC3/AVQZ & +0.06 & 5.54 \\ + Hexatriene & $1\,^1A_g \ra 2\,^1A_g$ & CC3/AVDZ & 5.77 & PC-NEVPT2/AVQZ & -0.02 & 5.75 \\ + Nitrosomethane & $1\,^1A^\prime \ra 2\,^1A^\prime$ & exFCI/AVTZ & 4.76 & CC3/AVQZ & -0.02 & 4.74 \\ + Nitroxyl & $1\,^1A^\prime \ra 2\,^1A^\prime$ & exFCI/AVQZ & 4.32 & \cdash & \cdash & 4.32 \\ + Pyrazine & $1\,^1A_g \ra 2\,^1A_g$ & PC-NEVPT2/AVQZ & 8.04 & \cdash & \cdash & 8.04 \\ + & $1\,^1A_g \ra 3\,^1A_g$ & CC3/AVTZ & 8.69 & PC-NEVPT2/AVQZ & +0.00 & 8.69 \\ + Tetrazine & $1\,^1A_g \ra 2\,^1A_g$ & PC-NEVPT2/AVQZ & 4.60 & \cdash & \cdash & 4.60 \\ + & $1\,^1A_g \ra 1\,^1B_{3g}$ & PC-NEVPT2/AVQZ & 6.14 & \cdash & \cdash & 6.14 \\ + & $1\,^1A_g \ra 1\,^3B_{3g}$ & PC-NEVPT2/AVQZ & 5.51 & \cdash & \cdash & 5.51 \\ +\end{tabular} \ No newline at end of file diff --git a/docs/example-double.tex b/docs/example-double.tex new file mode 100644 index 00000000..4d1e1eb2 --- /dev/null +++ b/docs/example-double.tex @@ -0,0 +1,213 @@ +\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{\DAVQZ}{d-aug-cc-pVQZ} +\newcommand{\TAVQZ}{t-aug-cc-pVQZ} +\newcommand{\AVFZ}{aug-cc-pV5Z} +\newcommand{\DAVFZ}{d-aug-cc-pV5Z} +\newcommand{\ra}{\rightarrow} +\newcommand{\pis}{\pi^\star} +\newcommand{\si}{\sigma} +\newcommand{\sis}{\sigma^\star} +\newcommand{\nO}{n_\text{O}} +\newcommand{\nN}{n_\text{N}} +\newcommand{\piCC}{\pi_{\ce{CC}}} +\newcommand{\pisCC}{\pi_{\ce{CC}}^\star} +\newcommand{\piCO}{\pi_{\ce{CO}}} +\newcommand{\pisCO}{\pi_{\ce{CO}}^\star} +\newcommand{\siCC}{\si_{\ce{CC}}} +\newcommand{\sisCC}{\si_{\ce{CC}}^\star} +\newcommand{\siCO}{\si_{\ce{CO}}} +\newcommand{\sisCO}{\si_{\ce{CO}}^\star} + +\begin{tabular} + Molecule & Transition & Method & \multicolumn{4}{c}{Basis set} & \multicolumn{1}{c}{Lit.} \\ + & & &\multicolumn{1}{c}{6-31+G(d)}& \multicolumn{1}{c}{\AVDZ}& \multicolumn{1}{c}{\AVTZ}& \multicolumn{1}{c}{\AVQZ} &\\ + Acrolein & $1\,^1A^\prime \ra 3\,^1A^\prime$ + & exFCI & 8.00(3) & & & & 8.16$^a$ \\ + & $\pi,\pi \ra \pis,\pis$ + & CC3($\%T_1$)& 8.21(73\%) & 8.11(75\%) & 8.08(75\%) & & \\ + & & CASPT2 & 7.93 & 7.93 & 7.85 & 7.84 & \\ + & & MS-CASPT2 & 8.36 & 8.30 & 8.28 & 8.30 & \\ + & & XMS-CASPT2 & 8.18 & 8.12 & 8.07 & 8.07 & \\ + & & PC-NEVPT2 & 7.91 & 7.93 & 7.85 & 7.84 & \\ + & & SC-NEVPT2 & 8.08 & 8.09 & 8.01 & 8.00 & \\ + \\ + Benzene & $1\,^1A_{1g} \ra 1\,^1E_{2g}$ + & exFCI & 8.40(3) & & & & 8.41$^b$ \\ + & $\pi,\pi \ra \pis,\pis$ + & CCSDT & 8.42 & 8.38 & & & \\ + & & CC3($\%T_1$)& 8.50(72\%) & 8.44(72\%) & 8.38(73\%) & & \\ + & & CASPT2 & 8.43 & 8.40 & 8.34 & 8.34 & \\ + & & PC-NEVPT2 & 8.58 & 8.56 & 8.51 & 8.52 & \\ + & & SC-NEVPT2 & 8.62 & 8.61 & 8.56 & 8.56 & \\ + \\ + & $1\,^1A_{1g} \ra 2\,^1A_{1g}$ + & CASPT2 & 10.54 & 10.38 & 10.28 & 10.27 & 10.20$^c$ \\ + & $\pi,\pi \ra \pis,\pis$ + & MS-CASPT2 & 11.08 & 11.00 & 10.96 & 10.97 & \\ + & & XMS-CASPT2 & 10.77 & 10.64 & 10.55 & 10.54 & \\ + & & PC-NEVPT2 & 10.35 & 10.18 & 10.00 & & \\ + & & SC-NEVPT2 & 10.63 & 10.48 & 10.38 & 10.36 & \\ + \\ + Beryllium & $1\,^1S \ra 1\,^1D$ + & exFCI & 8.04(0) & 7.22(0) & 7.15(0) & 7.11(0) & 7.06$^d$ \\ + & $2s,2s \ra 2p,2p$ + & CCSDTQ & 8.04 & 7.23 & 7.15 & 7.11 & \\ + & & CCSDT & 8.04 & 7.22 & 7.15 & 7.11 & \\ + & & CC3($\%T_1$)& 8.04(2\%) & 7.23(29\%) & 7.17(32\%) & 7.12(34\%) & \\ + & & CASPT2 & 8.02 & 7.21 & 7.12 & 7.10 & \\ + & & NEVPT2 & 8.01 & 7.20 & 7.11 & 7.10 & \\ + \\ + Butadiene & $1\,^1A_g \ra 2\,^1A_g$ + & exFCI & 6.55(3) & 6.51(12) & & & 6.55$^e$, 6.39$^f$, 6.58$^g$ \\ + & $\pi,\pi \ra \pi,\pi$ + & CCSDT & 6.63 & 6.59 & & & \\ + & & CC3($\%T_1$)& 6.73(74\%) & 6.68(76\%) & 6.67(75\%) & 6.67(75\%) & \\ + & & CASPT2 & 6.80 & 6.78 & 6.74 & 6.75 & \\ + & & PC-NEVPT2 & 6.75 & 6.74 & 6.70 & 6.70 & \\ + & & SC-NEVPT2 & 6.83 & 6.82 & 6.78 & 6.78 & \\ + \\ + Carbon dimer & $1\,^1\Sigma_g^+ \ra 1\,^1\Delta_g$ + & exFCI & 2.29(0) & 2.21(0) & 2.09(0) & 2.06(0) & 2.11$^h$ \\ + & $\pi,\pi \ra \si,\si$ + & CCSDTQP & 2.29 & 2.21 & & & \\ + & & CCSDTQ & 2.32 & 2.24 & 2.13 & & \\ + & & CCSDT & 2.69 & 2.63 & 2.57 & 2.57 & \\ + & & CC3($\%T_1$)& 3.10(0\%) & 3.11(0\%) & 3.05(0\%) & 3.03(0\%) & \\ + & & CASPT2 & 2.40 & 2.36 & 2.24 & 2.21 & \\ + & & PC-NEVPT2 & 2.33 & 2.26 & 2.12 & 2.08 & \\ + & & SC-NEVPT2 & 2.35 & 2.28 & 2.14 & 2.11 & \\ + \\ + & $1\,^1\Sigma_g^+ \ra 2\,^1\Sigma_g^+$ + & exFCI & 2.51(0) & 2.50(0) & 2.42(0) & 2.40(0) & 2.43$^h$, 2.46$^i$ \\ + & $\pi,\pi \ra \si,\si$ + & CCSDTQP & 2.51 & 2.50 & & & \\ + & & CCSDTQ & 2.52 & 2.52 & 2.45 & & \\ + & & CCSDT & 2.86 & 2.87 & 2.86 & 2.87 & \\ + & & CC3($\%T_1$)& 3.23(0\%) & 3.28(0\%) & 3.26(0\%) & 3.24(0\%) & \\ + & & CASPT2 & 2.62 & 2.65 & 2.53 & 2.50 & \\ + & & PC-NEVPT2 & 2.54 & 2.54 & 2.42 & 2.39 & \\ + & & SC-NEVPT2 & 2.58 & 2.60 & 2.48 & 2.44 & \\ + \\ + Carbon trimer & $1\,^1\Sigma_g^+ \ra 1\,^1\Delta_g$ + & exFCI & 5.27(1) & 5.21(0) & 5.22(4) & 5.23(5) & \\ + & $\pi,\pi \ra \si,\si$ + & CCSDTQ & 5.35 & 5.31 & & & \\ + & & CCSDT & 5.85 & 5.82 & 5.90 & 5.92 & \\ + & & CC3($\%T_1$)& 6.65(0\%) & 6.65(0\%) & 6.68(1\%) & 6.66(1\%) & \\ + & & CASPT2 & 5.13 & 5.06 & 5.08 & 5.08 & \\ + & & PC-NEVPT2 & 5.26 & 5.24 & 5.25 & 5.26 & \\ + & & SC-NEVPT2 & 5.21 & 5.19 & 5.21 & 5.22 & \\ + \\ + & $1\,^1\Sigma_g^+ \ra 2\,^1\Sigma_g^+$ + & exFCI & 5.93(1) & 5.88(0) & 5.91(2) & 5.86(1) & \\ + & $\pi,\pi \ra \si,\si$ + & CCSDTQ & 6.02 & 6.00 & & & \\ + & & CCSDT & 6.52 & 6.49 & 6.57 & 6.58 & \\ + & & CC3($\%T_1$)& 7.20(1\%) & 7.20(1\%) & 7.24(1\%) & 7.22(1\%) & \\ + & & CASPT2 & 5.86 & 5.81 & 5.82 & 5.82 & \\ + & & PC-NEVPT2 & 5.97 & 5.97 & 5.99 & 5.99 & \\ + & & SC-NEVPT2 & 5.98 & 5.97 & 5.99 & 6.00 & \\ + \\ + Ethylene & $1\,^1A_g \ra 2\,^1A_g$ + & exFCI & 13.38(6) & 13.07(1) & 12.92(6) & & 12.15$^j$ \\ + & $\pi,\pi \ra \pis,\pis$ + & CCSDTQP & 13.39 & & & & \\ + & & CCSDTQ & 13.39 & 13.07 & & & \\ + & & CCSDT & 13.50 & 13.20 & & & \\ + & & CC3($\%T_1$)& 13.82(4\%) & 13.57(15\%) & 13.42(20\%) & 13.06(61\%) & \\ + & & CASPT2 & 13.49 & 13.23 & 13.17 & 13.17 & \\ + & & MS-CASPT2 & 13.51 & 13.26 & 13.21 & 13.21 & \\ + & & XMS-CASPT2 & 13.50 & 13.25 & 13.20 & 13.20 & \\ + & & PC-NEVPT2 & 14.35 & 13.42 & 13.11 & 13.04 & \\ + & & SC-NEVPT2 & 13.57 & 13.33 & 13.26 & 13.26 & \\ + \\ + Formaldehyde & $1\,^1A_1 \ra 3\,^1A_1$ + & exFCI & 10.86(1) & 10.45(1) & 10.35(3) & & 9.82$^c$ \\ + & $n,n \ra \pis,\pis$ + & CCSDTQP & 10.86 & & & & \\ + & & CCSDTQ & 10.87 & 10.44 & & & \\ + & & CCSDT & 11.10 & 10.78 & 10.79 & 10.80 & \\ + & & CC3($\%T_1$)& 11.49(5\%) & 11.22(4\%) & 11.20(5\%) & 11.19(34\%) & \\ + & & CASPT2 & 10.80 & 10.38 & 10.27 & 10.26 & \\ + & & MS-CASPT2 & 10.86 & 10.45 & 10.35 & 10.34 & \\ + & & XMS-CASPT2 & 10.87 & 10.47 & 10.36 & 10.34 & \\ + & & PC-NEVPT2 & 10.84 & 10.37 & 10.26 & 10.25 & \\ + & & SC-NEVPT2 & 10.87 & 10.40 & 10.30 & 10.29 & \\ + \\ + Glyoxal & $1\,^1A_g \ra 2\,^1A_g$ + & exFCI & 5.60(1) & 5.48(0) & & & 5.66$^k$ \\ + & $n,n \ra \pis,\pis$ + & CCSDT & 6.24 & 6.22 & 6.35 & & \\ + & & CC3($\%T_1$)& 6.74(0\%) & 6.70(1\%) & 6.76(1\%) & 6.76(1\%) & \\ + & & CASPT2 & 5.58 & 5.47 & 5.42 & 5.43 & \\ + & & PC-NEVPT2 & 5.66 & 5.56 & 5.52 & 5.52 & \\ + & & SC-NEVPT2 & 5.68 & 5.58 & 5.55 & 5.55 & \\ + \\ + Hexatriene & $1\,^1A_g \ra 2\,^1A_g$ + & CC3($\%T_1$)& 5.78(65\%) & 5.77(67\%) & & & 5.58$^g$ \\ + & $\pi,\pi\ra \pis,\pis$ + & CCSDT & 5.64 & & & & \\ + & & CASPT2 & 5.62 & 5.61 & 5.58 & 5.58 & \\ + & & PC-NEVPT2 & 5.67 & 5.66 & 5.64 & 5.64 & \\ + & & SC-NEVPT2 & 5.70 & 5.69 & 5.67 & 5.67 & \\ + \\ + Nitrosomethane & $1\,^1A^\prime \ra 2\,^1A^\prime$ + & exFCI & 4.86(1) & 4.84(2) & 4.76(4) & & 4.72$^l$ \\ + & $n,n \ra \pis,\pis$ + & CCSDT & 5.26 & 5.26 & 5.29 & & \\ + & & CC3($\%T_1$)& 5.73(2\%) & 5.75(4\%) & 5.76(3\%) & 5.74(2\%) & \\ + & & CASPT2 & 4.93 & 4.88 & 4.79 & 4.78 & \\ + & & PC-NEVPT2 & 4.92 & 4.88 & 4.79 & 4.78 & \\ + & & SC-NEVPT2 & 4.94 & 4.90 & 4.81 & 4.80 & \\ + \\ + Nitroxyl & $1\,^1A^\prime \ra 2\,^1A^\prime$ + & exFCI & 4.51(0) & 4.40(1) & 4.33(0) & 4.32(0) & \\ + & $n,n \ra \pis,\pis$ + & CCSDTQP & 4.51 & & & & \\ + & & CCSDTQ & 4.54 & 4.42 & & & \\ + & & CCSDT & 4.81 & 4.76 & 4.79 & 4.80 & \\ + & & CC3($\%T_1$)& 5.28(0\%) & 5.25(0\%) & 5.26(0\%) & 5.23(0\%) & \\ + & & CASPT2 & 4.55 & 4.46 & 4.36 & 4.34 & \\ + & & PC-NEVPT2 & 4.56 & 4.46 & 4.37 & 4.35 & \\ + & & SC-NEVPT2 & 4.58 & 4.48 & 4.40 & 4.38 & \\ + \\ + Pyrazine & $1\,^1A_g \ra 2\,^1A_g$ + & CC3($\%T_1$)& 9.27(7\%) & 9.17(28\%) & 9.17(12\%) & & \\ + & $n,n \ra \pis,\pis$ + & CASPT2 & 8.06 & 7.91 & 7.81 & 7.80 & \\ + & & PC-NEVPT2 & 8.25 & 8.12 & 8.04 & 8.04 & \\ + & & SC-NEVPT2 & 8.27 & 8.15 & 8.07 & 8.07 & \\ + \\ + & $1\,^1A_g \ra 3\,^1A_g$ + & CC3($\%T_1$)& 8.88(73\%) & 8.77(72\%) & 8.69(71\%) & & \\ + & $\pi,\pi \ra \pis,\pis$ + & CASPT2 & 8.91 & 8.85 & 8.77 & 8.77 & \\ + & & PC-NEVPT2 & 9.12 & 9.07 & 9.00 & 9.00 & \\ + & & SC-NEVPT2 & 9.16 & 9.12 & 9.05 & 9.05 & \\ + \\ + Tetrazine & $1\,^1A_g \ra 2\,^1A_g$ + & CCSDT & 5.86 & 5.86 & & & 4.66$^m$ \\ + & $n,n \ra \pis,\pis$ + & CC3($\%T_1$)& 6.22(1\%) & 6.22(1\%) & 6.21(1\%) & 6.19(1\%) & \\ + & & CASPT2 & 4.86 & 4.79 & 4.69 & 4.68 & \\ + & & PC-NEVPT2 & 4.75 & 4.70 & 4.61 & 4.60 & \\ + & & SC-NEVPT2 & 4.82 & 4.78 & 4.69 & 4.68 & \\ + \\ + & $1\,^1A_g \ra 1\,^1B_{3g}$ + & CC3($\%T_1$)& 7.64(0\%) & 7.62(2\%) & 7.62(1\%) & 7.60(1\%) & 5.76$^n$,6.01$^m$ \\ + & $n,n \ra \pis_1,\pis_2$ + & CASPT2 & 6.00 & 5.95 & 5.85 & 5.85 & \\ + & & PC-NEVPT2 & 6.25 & 6.22 & 6.15 & 6.14 & \\ + & & SC-NEVPT2 & 6.30 & 6.27 & 6.20 & 6.20 & \\ + \\ + & $1\,^1A_g \ra 1\,^3B_{3g}$ + & CC3($\%T_1$)& 7.35(5\%) & 7.33(5\%) & 7.35(6\%) & 7.34(6\%) & 5.50$^o$ \\ + & $n,n \ra \pis_1,\pis_2$ + & CASPT2 & 5.54 & 5.47 & 5.39 & 5.39 & \\ + & & PC-NEVPT2 & 5.63 & 5.58 & 5.51 & 5.51 & \\ + & & SC-NEVPT2 & 5.69 & 5.64 & 5.57 & 5.57 & \\ +\end{tabular} \ No newline at end of file diff --git a/static/data/abs/acrolein_CASPT2_6-31+G(d)_double.dat b/static/data/abs/acrolein_CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..acecf83d --- /dev/null +++ b/static/data/abs/acrolein_CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.93 _ _ false diff --git a/static/data/abs/acrolein_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/acrolein_CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..f58ad3f3 --- /dev/null +++ b/static/data/abs/acrolein_CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.93 _ _ false diff --git a/static/data/abs/acrolein_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/acrolein_CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..9d7419a6 --- /dev/null +++ b/static/data/abs/acrolein_CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.84 _ _ false diff --git a/static/data/abs/acrolein_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/acrolein_CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..98e995f6 --- /dev/null +++ b/static/data/abs/acrolein_CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.85 _ _ false diff --git a/static/data/abs/acrolein_CC3_6-31+G(d)_double.dat b/static/data/abs/acrolein_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..4f9f5016 --- /dev/null +++ b/static/data/abs/acrolein_CC3_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.21 73 _ false diff --git a/static/data/abs/acrolein_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/acrolein_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..bb3c8c40 --- /dev/null +++ b/static/data/abs/acrolein_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.11 75 _ false diff --git a/static/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..b203edc8 --- /dev/null +++ b/static/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.08 75 _ false diff --git a/static/data/abs/acrolein_MS-CASPT2_6-31+G(d)_double.dat b/static/data/abs/acrolein_MS-CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..5f586343 --- /dev/null +++ b/static/data/abs/acrolein_MS-CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : MS-CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.36 _ _ false diff --git a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..4732812b --- /dev/null +++ b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : MS-CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.30 _ _ false diff --git a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..6b62832d --- /dev/null +++ b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : MS-CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.30 _ _ false diff --git a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..e693aece --- /dev/null +++ b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : MS-CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.28 _ _ false diff --git a/static/data/abs/acrolein_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/acrolein_PC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..58d63803 --- /dev/null +++ b/static/data/abs/acrolein_PC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : PC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.91 _ _ false diff --git a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..de883c51 --- /dev/null +++ b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.93 _ _ false diff --git a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..faf37f91 --- /dev/null +++ b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.84 _ _ false diff --git a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..e1e9855f --- /dev/null +++ b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.85 _ _ false diff --git a/static/data/abs/acrolein_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/acrolein_SC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..fedc0d83 --- /dev/null +++ b/static/data/abs/acrolein_SC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : SC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.08 _ _ false diff --git a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..9ff4095f --- /dev/null +++ b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.09 _ _ false diff --git a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..f0edd6b8 --- /dev/null +++ b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.00 _ _ false diff --git a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..bb1620bf --- /dev/null +++ b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.01 _ _ false diff --git a/static/data/abs/acrolein_TBE_CBS_double.dat b/static/data/abs/acrolein_TBE_CBS_double.dat new file mode 100644 index 00000000..7c387ac3 --- /dev/null +++ b/static/data/abs/acrolein_TBE_CBS_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime _ 7.87 75 _ false diff --git a/static/data/abs/acrolein_XMS-CASPT2_6-31+G(d)_double.dat b/static/data/abs/acrolein_XMS-CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..acf55103 --- /dev/null +++ b/static/data/abs/acrolein_XMS-CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : XMS-CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.18 _ _ false diff --git a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..8af04a32 --- /dev/null +++ b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : XMS-CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.12 _ _ false diff --git a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..f013bf2d --- /dev/null +++ b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : XMS-CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.07 _ _ false diff --git a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..92f09ed4 --- /dev/null +++ b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : XMS-CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.07 _ _ false diff --git a/static/data/abs/acrolein_exFCI_6-31+G(d)_double.dat b/static/data/abs/acrolein_exFCI_6-31+G(d)_double.dat new file mode 100644 index 00000000..43e9d8a4 --- /dev/null +++ b/static/data/abs/acrolein_exFCI_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : exFCI,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.00 _ _ false diff --git a/static/data/abs/benzene_CASPT2_6-31+G(d)_double.dat b/static/data/abs/benzene_CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..81832a2a --- /dev/null +++ b/static/data/abs/benzene_CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.43 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.54 _ _ false diff --git a/static/data/abs/benzene_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/benzene_CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..5253136f --- /dev/null +++ b/static/data/abs/benzene_CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.40 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.38 _ _ false diff --git a/static/data/abs/benzene_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/benzene_CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..9f5e8d79 --- /dev/null +++ b/static/data/abs/benzene_CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.34 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.27 _ _ false diff --git a/static/data/abs/benzene_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/benzene_CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..f39b74d8 --- /dev/null +++ b/static/data/abs/benzene_CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.34 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.28 _ _ false diff --git a/static/data/abs/benzene_CASPT2_double.dat b/static/data/abs/benzene_CASPT2_double.dat new file mode 100644 index 00000000..574c1e3f --- /dev/null +++ b/static/data/abs/benzene_CASPT2_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CASPT2 +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.20 _ _ false diff --git a/static/data/abs/benzene_CC3_6-31+G(d)_double.dat b/static/data/abs/benzene_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..3a1ba369 --- /dev/null +++ b/static/data/abs/benzene_CC3_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.50 72 _ false diff --git a/static/data/abs/benzene_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/benzene_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..4039f2eb --- /dev/null +++ b/static/data/abs/benzene_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.44 72 _ false diff --git a/static/data/abs/benzene_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/benzene_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..25f74bc9 --- /dev/null +++ b/static/data/abs/benzene_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.38 73 _ false diff --git a/static/data/abs/benzene_CCSDT_6-31+G(d)_double.dat b/static/data/abs/benzene_CCSDT_6-31+G(d)_double.dat new file mode 100644 index 00000000..9c616919 --- /dev/null +++ b/static/data/abs/benzene_CCSDT_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.42 _ _ false diff --git a/static/data/abs/benzene_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/benzene_CCSDT_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..c6503ae7 --- /dev/null +++ b/static/data/abs/benzene_CCSDT_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.38 _ _ false diff --git a/static/data/abs/benzene_MS-CASPT2_6-31+G(d)_double.dat b/static/data/abs/benzene_MS-CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..84663696 --- /dev/null +++ b/static/data/abs/benzene_MS-CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : MS-CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 11.08 _ _ false diff --git a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..2e368237 --- /dev/null +++ b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : MS-CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 11.00 _ _ false diff --git a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..e2226f55 --- /dev/null +++ b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : MS-CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.97 _ _ false diff --git a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..576bc9bc --- /dev/null +++ b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : MS-CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.96 _ _ false diff --git a/static/data/abs/benzene_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/benzene_PC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..08a51c8f --- /dev/null +++ b/static/data/abs/benzene_PC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : PC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.58 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.35 _ _ false diff --git a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..59f510f6 --- /dev/null +++ b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.56 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.18 _ _ false diff --git a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..625b850d --- /dev/null +++ b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.52 _ _ false diff --git a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..a0779318 --- /dev/null +++ b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.51 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.00 _ _ false diff --git a/static/data/abs/benzene_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/benzene_SC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..7a529dc3 --- /dev/null +++ b/static/data/abs/benzene_SC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : SC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.62 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.63 _ _ false diff --git a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..2e21b455 --- /dev/null +++ b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.61 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.48 _ _ false diff --git a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..110c15a9 --- /dev/null +++ b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.56 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.36 _ _ false diff --git a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..4e279869 --- /dev/null +++ b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.56 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.38 _ _ false diff --git a/static/data/abs/benzene_TBE_CBS_double.dat b/static/data/abs/benzene_TBE_CBS_double.dat new file mode 100644 index 00000000..f774a14e --- /dev/null +++ b/static/data/abs/benzene_TBE_CBS_double.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} _ 8.28 73 _ false + 1 1 A_{1g} 2 1 A_{1g} _ 10.54 _ _ false diff --git a/static/data/abs/benzene_XMS-CASPT2_6-31+G(d)_double.dat b/static/data/abs/benzene_XMS-CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..5596b98f --- /dev/null +++ b/static/data/abs/benzene_XMS-CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : XMS-CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.77 _ _ false diff --git a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..3f6bcc04 --- /dev/null +++ b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : XMS-CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.64 _ _ false diff --git a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..185de367 --- /dev/null +++ b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : XMS-CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.54 _ _ false diff --git a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..1364659d --- /dev/null +++ b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : XMS-CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.55 _ _ false diff --git a/static/data/abs/benzene_exFCI_6-31+G(d)_double.dat b/static/data/abs/benzene_exFCI_6-31+G(d)_double.dat new file mode 100644 index 00000000..4044b1de --- /dev/null +++ b/static/data/abs/benzene_exFCI_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : exFCI,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.40 _ _ false diff --git a/static/data/abs/beryllium_CASPT2_6-31+G(d)_double.dat b/static/data/abs/beryllium_CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..5561067a --- /dev/null +++ b/static/data/abs/beryllium_CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.02 _ _ false diff --git a/static/data/abs/beryllium_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/beryllium_CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..a233771f --- /dev/null +++ b/static/data/abs/beryllium_CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.21 _ _ false diff --git a/static/data/abs/beryllium_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/beryllium_CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..7cc1e962 --- /dev/null +++ b/static/data/abs/beryllium_CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.10 _ _ false diff --git a/static/data/abs/beryllium_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/beryllium_CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..133f61b8 --- /dev/null +++ b/static/data/abs/beryllium_CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.12 _ _ false diff --git a/static/data/abs/beryllium_CC3_6-31+G(d)_double.dat b/static/data/abs/beryllium_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..45305e2c --- /dev/null +++ b/static/data/abs/beryllium_CC3_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 2 _ false diff --git a/static/data/abs/beryllium_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/beryllium_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..be3fd85c --- /dev/null +++ b/static/data/abs/beryllium_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.23 29 _ false diff --git a/static/data/abs/beryllium_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/beryllium_CC3_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..f3be38f5 --- /dev/null +++ b/static/data/abs/beryllium_CC3_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.12 34 _ false diff --git a/static/data/abs/beryllium_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/beryllium_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..2d005d9b --- /dev/null +++ b/static/data/abs/beryllium_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.17 32 _ false diff --git a/static/data/abs/beryllium_CCSDTQ_6-31+G(d)_double.dat b/static/data/abs/beryllium_CCSDTQ_6-31+G(d)_double.dat new file mode 100644 index 00000000..2eedfb5c --- /dev/null +++ b/static/data/abs/beryllium_CCSDTQ_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 _ _ false diff --git a/static/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ_double.dat b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..15a6246b --- /dev/null +++ b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.23 _ _ false diff --git a/static/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ_double.dat b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..597a9d5b --- /dev/null +++ b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.11 _ _ false diff --git a/static/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ_double.dat b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..5fd38350 --- /dev/null +++ b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.15 _ _ false diff --git a/static/data/abs/beryllium_CCSDT_6-31+G(d)_double.dat b/static/data/abs/beryllium_CCSDT_6-31+G(d)_double.dat new file mode 100644 index 00000000..18e2fa59 --- /dev/null +++ b/static/data/abs/beryllium_CCSDT_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 _ _ false diff --git a/static/data/abs/beryllium_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/beryllium_CCSDT_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..438cb2a3 --- /dev/null +++ b/static/data/abs/beryllium_CCSDT_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.22 _ _ false diff --git a/static/data/abs/beryllium_CCSDT_aug-cc-pVQZ_double.dat b/static/data/abs/beryllium_CCSDT_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..7ae5089c --- /dev/null +++ b/static/data/abs/beryllium_CCSDT_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CCSDT,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.11 _ _ false diff --git a/static/data/abs/beryllium_CCSDT_aug-cc-pVTZ_double.dat b/static/data/abs/beryllium_CCSDT_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..8a85c9d5 --- /dev/null +++ b/static/data/abs/beryllium_CCSDT_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.15 _ _ false diff --git a/static/data/abs/beryllium_NEVPT2_6-31+G(d)_double.dat b/static/data/abs/beryllium_NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..8e105477 --- /dev/null +++ b/static/data/abs/beryllium_NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.01 _ _ false diff --git a/static/data/abs/beryllium_NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/beryllium_NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..89f3a894 --- /dev/null +++ b/static/data/abs/beryllium_NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.20 _ _ false diff --git a/static/data/abs/beryllium_NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/beryllium_NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..6e938f4a --- /dev/null +++ b/static/data/abs/beryllium_NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.10 _ _ false diff --git a/static/data/abs/beryllium_NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/beryllium_NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..d4e9ff94 --- /dev/null +++ b/static/data/abs/beryllium_NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.11 _ _ false diff --git a/static/data/abs/beryllium_TBE_CBS_double.dat b/static/data/abs/beryllium_TBE_CBS_double.dat new file mode 100644 index 00000000..ee7fdec2 --- /dev/null +++ b/static/data/abs/beryllium_TBE_CBS_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D _ 7.06 34 _ false diff --git a/static/data/abs/beryllium_exFCI_6-31+G(d)_double.dat b/static/data/abs/beryllium_exFCI_6-31+G(d)_double.dat new file mode 100644 index 00000000..fde2ae62 --- /dev/null +++ b/static/data/abs/beryllium_exFCI_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : exFCI,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 _ _ false diff --git a/static/data/abs/beryllium_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/beryllium_exFCI_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..3fbe874c --- /dev/null +++ b/static/data/abs/beryllium_exFCI_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : exFCI,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.22 _ _ false diff --git a/static/data/abs/beryllium_exFCI_aug-cc-pVQZ_double.dat b/static/data/abs/beryllium_exFCI_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..ee25221a --- /dev/null +++ b/static/data/abs/beryllium_exFCI_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : exFCI,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.11 _ _ false diff --git a/static/data/abs/beryllium_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/beryllium_exFCI_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..9f3171f6 --- /dev/null +++ b/static/data/abs/beryllium_exFCI_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : exFCI,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.15 _ _ false diff --git a/static/data/abs/butadiene_CASPT2_6-31+G(d)_double.dat b/static/data/abs/butadiene_CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..1409c2cf --- /dev/null +++ b/static/data/abs/butadiene_CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.80 _ _ false diff --git a/static/data/abs/butadiene_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/butadiene_CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..104a68ef --- /dev/null +++ b/static/data/abs/butadiene_CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.78 _ _ false diff --git a/static/data/abs/butadiene_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/butadiene_CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..f8b727ee --- /dev/null +++ b/static/data/abs/butadiene_CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.75 _ _ false diff --git a/static/data/abs/butadiene_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/butadiene_CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..64d89a00 --- /dev/null +++ b/static/data/abs/butadiene_CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.74 _ _ false diff --git a/static/data/abs/butadiene_CC3_6-31+G(d)_double.dat b/static/data/abs/butadiene_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..2d970c6b --- /dev/null +++ b/static/data/abs/butadiene_CC3_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.73 74 _ false diff --git a/static/data/abs/butadiene_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/butadiene_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..6873e530 --- /dev/null +++ b/static/data/abs/butadiene_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.68 76 _ false diff --git a/static/data/abs/butadiene_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/butadiene_CC3_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..960a5f51 --- /dev/null +++ b/static/data/abs/butadiene_CC3_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.67 75 _ false diff --git a/static/data/abs/butadiene_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/butadiene_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..9f01300c --- /dev/null +++ b/static/data/abs/butadiene_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.67 75 _ false diff --git a/static/data/abs/butadiene_CCSDT_6-31+G(d)_double.dat b/static/data/abs/butadiene_CCSDT_6-31+G(d)_double.dat new file mode 100644 index 00000000..f37d3f58 --- /dev/null +++ b/static/data/abs/butadiene_CCSDT_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.63 _ _ false diff --git a/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..d62b7925 --- /dev/null +++ b/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.59 _ _ false diff --git a/static/data/abs/butadiene_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/butadiene_PC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..fa27a422 --- /dev/null +++ b/static/data/abs/butadiene_PC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : PC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.75 _ _ false diff --git a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..ae384729 --- /dev/null +++ b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.74 _ _ false diff --git a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..da9a2881 --- /dev/null +++ b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.70 _ _ false diff --git a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..e458f94b --- /dev/null +++ b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.70 _ _ false diff --git a/static/data/abs/butadiene_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/butadiene_SC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..78b6b600 --- /dev/null +++ b/static/data/abs/butadiene_SC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : SC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.83 _ _ false diff --git a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..229ddf8a --- /dev/null +++ b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.82 _ _ false diff --git a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..95c05307 --- /dev/null +++ b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.78 _ _ false diff --git a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..c6eafd53 --- /dev/null +++ b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.78 _ _ false diff --git a/static/data/abs/butadiene_TBE_CBS_double.dat b/static/data/abs/butadiene_TBE_CBS_double.dat new file mode 100644 index 00000000..035ba990 --- /dev/null +++ b/static/data/abs/butadiene_TBE_CBS_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g _ 6.50 75 _ false diff --git a/static/data/abs/butadiene_exFCI_6-31+G(d)_double.dat b/static/data/abs/butadiene_exFCI_6-31+G(d)_double.dat new file mode 100644 index 00000000..debc4ac8 --- /dev/null +++ b/static/data/abs/butadiene_exFCI_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : exFCI,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.55 _ _ false diff --git a/static/data/abs/butadiene_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/butadiene_exFCI_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..d852a198 --- /dev/null +++ b/static/data/abs/butadiene_exFCI_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : exFCI,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.51 _ _ false diff --git a/static/data/abs/carbon_dimer_CASPT2_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..38ef7d27 --- /dev/null +++ b/static/data/abs/carbon_dimer_CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.40 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.62 _ _ false diff --git a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..6a7e4dc7 --- /dev/null +++ b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.36 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.65 _ _ false diff --git a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..5b6f3a12 --- /dev/null +++ b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.50 _ _ false diff --git a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..8a12519a --- /dev/null +++ b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.24 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.53 _ _ false diff --git a/static/data/abs/carbon_dimer_CC3_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..8ae98937 --- /dev/null +++ b/static/data/abs/carbon_dimer_CC3_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.10 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.23 0 _ false diff --git a/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..f339105a --- /dev/null +++ b/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.11 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.28 0 _ false diff --git a/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..c07ed88f --- /dev/null +++ b/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.03 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.24 0 _ false diff --git a/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..18b0d7c4 --- /dev/null +++ b/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.05 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.26 0 _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d)_double.dat new file mode 100644 index 00000000..4fd27b1e --- /dev/null +++ b/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CCSDTQP,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.29 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.51 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..8ec5e30d --- /dev/null +++ b/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CCSDTQP,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.50 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d)_double.dat new file mode 100644 index 00000000..e68038a6 --- /dev/null +++ b/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.32 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.52 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..c9311e96 --- /dev/null +++ b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.24 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.52 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..a8534d52 --- /dev/null +++ b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.13 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.45 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDT_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_CCSDT_6-31+G(d)_double.dat new file mode 100644 index 00000000..b7ac5cca --- /dev/null +++ b/static/data/abs/carbon_dimer_CCSDT_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.69 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.86 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..f2b43246 --- /dev/null +++ b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.63 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.87 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..7bc9fd3c --- /dev/null +++ b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CCSDT,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.57 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.87 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..fbf043c0 --- /dev/null +++ b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.57 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.86 _ _ false diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..b06a1a25 --- /dev/null +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : PC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.33 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.54 _ _ false diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..92b61291 --- /dev/null +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.26 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.54 _ _ false diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..bec32044 --- /dev/null +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.08 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.39 _ _ false diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..a295a59f --- /dev/null +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.12 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.42 _ _ false diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..13da92be --- /dev/null +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : SC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.35 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.58 _ _ false diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..b74cba66 --- /dev/null +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.28 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.60 _ _ false diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..16e13a3d --- /dev/null +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.11 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.44 _ _ false diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..17503110 --- /dev/null +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.14 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.48 _ _ false diff --git a/static/data/abs/carbon_dimer_TBE_CBS_double.dat b/static/data/abs/carbon_dimer_TBE_CBS_double.dat new file mode 100644 index 00000000..a3d2849d --- /dev/null +++ b/static/data/abs/carbon_dimer_TBE_CBS_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g _ 2.06 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ _ 2.40 0 _ false diff --git a/static/data/abs/carbon_dimer_exFCI_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_exFCI_6-31+G(d)_double.dat new file mode 100644 index 00000000..f6822ed7 --- /dev/null +++ b/static/data/abs/carbon_dimer_exFCI_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : exFCI,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.29 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.51 _ _ false diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..a80a636e --- /dev/null +++ b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : exFCI,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.50 _ _ false diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..8b146394 --- /dev/null +++ b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : exFCI,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.06 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.40 _ _ false diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..f126da25 --- /dev/null +++ b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : exFCI,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.09 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.42 _ _ false diff --git a/static/data/abs/carbon_trimer_CASPT2_6-31+G(d)_double.dat b/static/data/abs/carbon_trimer_CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..5aba92da --- /dev/null +++ b/static/data/abs/carbon_trimer_CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.13 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.86 _ _ false diff --git a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..84d2af16 --- /dev/null +++ b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.06 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.81 _ _ false diff --git a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..e6d60cdd --- /dev/null +++ b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.08 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.82 _ _ false diff --git a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..ffdff3ec --- /dev/null +++ b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.08 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.82 _ _ false diff --git a/static/data/abs/carbon_trimer_CC3_6-31+G(d)_double.dat b/static/data/abs/carbon_trimer_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..482eb504 --- /dev/null +++ b/static/data/abs/carbon_trimer_CC3_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 6.65 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 7.20 1 _ false diff --git a/static/data/abs/carbon_trimer_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_trimer_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..2f9e4534 --- /dev/null +++ b/static/data/abs/carbon_trimer_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 6.65 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 7.20 1 _ false diff --git a/static/data/abs/carbon_trimer_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_trimer_CC3_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..49fe3a1b --- /dev/null +++ b/static/data/abs/carbon_trimer_CC3_aug-cc-pVQZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 6.66 1 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 7.22 1 _ false diff --git a/static/data/abs/carbon_trimer_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_trimer_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..e408c624 --- /dev/null +++ b/static/data/abs/carbon_trimer_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 6.68 1 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 7.24 1 _ false diff --git a/static/data/abs/carbon_trimer_CCSDTQ_6-31+G(d)_double.dat b/static/data/abs/carbon_trimer_CCSDTQ_6-31+G(d)_double.dat new file mode 100644 index 00000000..fbfd1332 --- /dev/null +++ b/static/data/abs/carbon_trimer_CCSDTQ_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.35 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.02 _ _ false diff --git a/static/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..2d109a56 --- /dev/null +++ b/static/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.31 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.00 _ _ false diff --git a/static/data/abs/carbon_trimer_CCSDT_6-31+G(d)_double.dat b/static/data/abs/carbon_trimer_CCSDT_6-31+G(d)_double.dat new file mode 100644 index 00000000..f3c67aa8 --- /dev/null +++ b/static/data/abs/carbon_trimer_CCSDT_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.85 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.52 _ _ false diff --git a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..8130e7ab --- /dev/null +++ b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.82 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.49 _ _ false diff --git a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..9b9f62a2 --- /dev/null +++ b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CCSDT,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.92 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.58 _ _ false diff --git a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..ff537027 --- /dev/null +++ b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.90 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.57 _ _ false diff --git a/static/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..ca64a715 --- /dev/null +++ b/static/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : PC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.26 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.97 _ _ false diff --git a/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..90a2676c --- /dev/null +++ b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.24 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.97 _ _ false diff --git a/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..9601068b --- /dev/null +++ b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.26 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.99 _ _ false diff --git a/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..b83b66f3 --- /dev/null +++ b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.25 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.99 _ _ false diff --git a/static/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..84c03d4c --- /dev/null +++ b/static/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : SC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.21 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.98 _ _ false diff --git a/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..d54e0f84 --- /dev/null +++ b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.19 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.97 _ _ false diff --git a/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..845b8d70 --- /dev/null +++ b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.22 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.00 _ _ false diff --git a/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..1698d0e5 --- /dev/null +++ b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.21 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.99 _ _ false diff --git a/static/data/abs/carbon_trimer_TBE_CBS_double.dat b/static/data/abs/carbon_trimer_TBE_CBS_double.dat new file mode 100644 index 00000000..6b4a1757 --- /dev/null +++ b/static/data/abs/carbon_trimer_TBE_CBS_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g _ 5.23 1 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ _ 5.86 1 _ false diff --git a/static/data/abs/carbon_trimer_exFCI_6-31+G(d)_double.dat b/static/data/abs/carbon_trimer_exFCI_6-31+G(d)_double.dat new file mode 100644 index 00000000..75c4dbba --- /dev/null +++ b/static/data/abs/carbon_trimer_exFCI_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : exFCI,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.27 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.93 _ _ false diff --git a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..821b1150 --- /dev/null +++ b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : exFCI,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.21 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.88 _ _ false diff --git a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..b500a4e0 --- /dev/null +++ b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : exFCI,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.23 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.86 _ _ false diff --git a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..c2604cae --- /dev/null +++ b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : exFCI,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.22 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.91 _ _ false diff --git a/static/data/abs/ethylene_CASPT2_6-31+G(d)_double.dat b/static/data/abs/ethylene_CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..218ccde4 --- /dev/null +++ b/static/data/abs/ethylene_CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.49 _ _ false diff --git a/static/data/abs/ethylene_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..0d573cef --- /dev/null +++ b/static/data/abs/ethylene_CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.23 _ _ false diff --git a/static/data/abs/ethylene_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/ethylene_CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..0fe81fc8 --- /dev/null +++ b/static/data/abs/ethylene_CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.17 _ _ false diff --git a/static/data/abs/ethylene_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..2c4e8e02 --- /dev/null +++ b/static/data/abs/ethylene_CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.17 _ _ false diff --git a/static/data/abs/ethylene_CC3_6-31+G(d)_double.dat b/static/data/abs/ethylene_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..c642954d --- /dev/null +++ b/static/data/abs/ethylene_CC3_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.82 4 _ false diff --git a/static/data/abs/ethylene_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..bd8de2f2 --- /dev/null +++ b/static/data/abs/ethylene_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.57 15 _ false diff --git a/static/data/abs/ethylene_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/ethylene_CC3_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..27862737 --- /dev/null +++ b/static/data/abs/ethylene_CC3_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.06 61 _ false diff --git a/static/data/abs/ethylene_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..371c799f --- /dev/null +++ b/static/data/abs/ethylene_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.42 20 _ false diff --git a/static/data/abs/ethylene_CCSDTQP_6-31+G(d)_double.dat b/static/data/abs/ethylene_CCSDTQP_6-31+G(d)_double.dat new file mode 100644 index 00000000..41a04381 --- /dev/null +++ b/static/data/abs/ethylene_CCSDTQP_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CCSDTQP,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.39 _ _ false diff --git a/static/data/abs/ethylene_CCSDTQ_6-31+G(d)_double.dat b/static/data/abs/ethylene_CCSDTQ_6-31+G(d)_double.dat new file mode 100644 index 00000000..665135e5 --- /dev/null +++ b/static/data/abs/ethylene_CCSDTQ_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.39 _ _ false diff --git a/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..cd76dec4 --- /dev/null +++ b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.07 _ _ false diff --git a/static/data/abs/ethylene_CCSDT_6-31+G(d)_double.dat b/static/data/abs/ethylene_CCSDT_6-31+G(d)_double.dat new file mode 100644 index 00000000..7ec38c55 --- /dev/null +++ b/static/data/abs/ethylene_CCSDT_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.50 _ _ false diff --git a/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..af54f568 --- /dev/null +++ b/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.20 _ _ false diff --git a/static/data/abs/ethylene_MS-CASPT2_6-31+G(d)_double.dat b/static/data/abs/ethylene_MS-CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..05110437 --- /dev/null +++ b/static/data/abs/ethylene_MS-CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : MS-CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.51 _ _ false diff --git a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..34bcbf5c --- /dev/null +++ b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : MS-CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.26 _ _ false diff --git a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..b2581023 --- /dev/null +++ b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : MS-CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.21 _ _ false diff --git a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..ed146916 --- /dev/null +++ b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : MS-CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.21 _ _ false diff --git a/static/data/abs/ethylene_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/ethylene_PC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..53e3fbe6 --- /dev/null +++ b/static/data/abs/ethylene_PC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : PC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 14.35 _ _ false diff --git a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..083ff747 --- /dev/null +++ b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.42 _ _ false diff --git a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..4cb4ff9c --- /dev/null +++ b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.04 _ _ false diff --git a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..ef663911 --- /dev/null +++ b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.11 _ _ false diff --git a/static/data/abs/ethylene_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/ethylene_SC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..724039e1 --- /dev/null +++ b/static/data/abs/ethylene_SC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : SC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.57 _ _ false diff --git a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..bc63622f --- /dev/null +++ b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.33 _ _ false diff --git a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..5c141427 --- /dev/null +++ b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.26 _ _ false diff --git a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..499fc4cf --- /dev/null +++ b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.26 _ _ false diff --git a/static/data/abs/ethylene_TBE_CBS_double.dat b/static/data/abs/ethylene_TBE_CBS_double.dat new file mode 100644 index 00000000..802d5023 --- /dev/null +++ b/static/data/abs/ethylene_TBE_CBS_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g _ 12.56 61 _ false diff --git a/static/data/abs/ethylene_XMS-CASPT2_6-31+G(d)_double.dat b/static/data/abs/ethylene_XMS-CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..4b576dbe --- /dev/null +++ b/static/data/abs/ethylene_XMS-CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : XMS-CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.50 _ _ false diff --git a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..33ac6558 --- /dev/null +++ b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : XMS-CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.25 _ _ false diff --git a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..be8f7af6 --- /dev/null +++ b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : XMS-CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.20 _ _ false diff --git a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..9e9b18fe --- /dev/null +++ b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : XMS-CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.20 _ _ false diff --git a/static/data/abs/ethylene_exFCI_6-31+G(d)_double.dat b/static/data/abs/ethylene_exFCI_6-31+G(d)_double.dat new file mode 100644 index 00000000..0a127af2 --- /dev/null +++ b/static/data/abs/ethylene_exFCI_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : exFCI,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.38 _ _ false diff --git a/static/data/abs/ethylene_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_exFCI_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..a04ded15 --- /dev/null +++ b/static/data/abs/ethylene_exFCI_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : exFCI,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.07 _ _ false diff --git a/static/data/abs/ethylene_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_exFCI_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..252fc647 --- /dev/null +++ b/static/data/abs/ethylene_exFCI_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : exFCI,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 12.92 _ _ false diff --git a/static/data/abs/formaldehyde_CASPT2_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..bb57d5ef --- /dev/null +++ b/static/data/abs/formaldehyde_CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.80 _ _ false diff --git a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..b78cdab2 --- /dev/null +++ b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.38 _ _ false diff --git a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..d020939f --- /dev/null +++ b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.26 _ _ false diff --git a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..ed2cbab0 --- /dev/null +++ b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.27 _ _ false diff --git a/static/data/abs/formaldehyde_CC3_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..3a2e0869 --- /dev/null +++ b/static/data/abs/formaldehyde_CC3_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 11.49 5 _ false diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..070c7ad2 --- /dev/null +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 11.22 4 _ false diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..8200acd8 --- /dev/null +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 11.19 34 _ false diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..976b1c84 --- /dev/null +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 11.20 5 _ false diff --git a/static/data/abs/formaldehyde_CCSDTQP_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_CCSDTQP_6-31+G(d)_double.dat new file mode 100644 index 00000000..215b2432 --- /dev/null +++ b/static/data/abs/formaldehyde_CCSDTQP_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CCSDTQP,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.86 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d)_double.dat new file mode 100644 index 00000000..268cd9db --- /dev/null +++ b/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.87 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..354996d5 --- /dev/null +++ b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.44 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_CCSDT_6-31+G(d)_double.dat new file mode 100644 index 00000000..6af98de9 --- /dev/null +++ b/static/data/abs/formaldehyde_CCSDT_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 11.10 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..2e01a306 --- /dev/null +++ b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.78 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ_double.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..2f035b66 --- /dev/null +++ b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CCSDT,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.80 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..fc0410c2 --- /dev/null +++ b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.79 _ _ false diff --git a/static/data/abs/formaldehyde_MS-CASPT2_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_MS-CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..bf6182ab --- /dev/null +++ b/static/data/abs/formaldehyde_MS-CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : MS-CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.86 _ _ false diff --git a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..95ed1441 --- /dev/null +++ b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : MS-CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.45 _ _ false diff --git a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..e6cff9e7 --- /dev/null +++ b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : MS-CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.34 _ _ false diff --git a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..57fd33f1 --- /dev/null +++ b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : MS-CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.35 _ _ false diff --git a/static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..3e9b65ee --- /dev/null +++ b/static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : PC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.84 _ _ false diff --git a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..5493fc74 --- /dev/null +++ b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.37 _ _ false diff --git a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..473d4c48 --- /dev/null +++ b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.25 _ _ false diff --git a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..2313164b --- /dev/null +++ b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.26 _ _ false diff --git a/static/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..7367a833 --- /dev/null +++ b/static/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : SC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.87 _ _ false diff --git a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..b64e732a --- /dev/null +++ b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.40 _ _ false diff --git a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..352a2957 --- /dev/null +++ b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.29 _ _ false diff --git a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..5fd8111a --- /dev/null +++ b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.30 _ _ false diff --git a/static/data/abs/formaldehyde_TBE_CBS_double.dat b/static/data/abs/formaldehyde_TBE_CBS_double.dat new file mode 100644 index 00000000..d6d1a02a --- /dev/null +++ b/static/data/abs/formaldehyde_TBE_CBS_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 _ 10.34 34 _ false diff --git a/static/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..6a57ce9a --- /dev/null +++ b/static/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : XMS-CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.87 _ _ false diff --git a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..0cffb6b7 --- /dev/null +++ b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : XMS-CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.47 _ _ false diff --git a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..3eb7c0b1 --- /dev/null +++ b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : XMS-CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.34 _ _ false diff --git a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..c1e71628 --- /dev/null +++ b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : XMS-CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.36 _ _ false diff --git a/static/data/abs/formaldehyde_exFCI_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_exFCI_6-31+G(d)_double.dat new file mode 100644 index 00000000..84320375 --- /dev/null +++ b/static/data/abs/formaldehyde_exFCI_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : exFCI,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.86 _ _ false diff --git a/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..60b318c1 --- /dev/null +++ b/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : exFCI,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.45 _ _ false diff --git a/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..33a65280 --- /dev/null +++ b/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : exFCI,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.35 _ _ false diff --git a/static/data/abs/glyoxal_CASPT2_6-31+G(d)_double.dat b/static/data/abs/glyoxal_CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..1616f39a --- /dev/null +++ b/static/data/abs/glyoxal_CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.58 _ _ false diff --git a/static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..984ff611 --- /dev/null +++ b/static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.47 _ _ false diff --git a/static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..9c1962b5 --- /dev/null +++ b/static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.43 _ _ false diff --git a/static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..b6e4955c --- /dev/null +++ b/static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.42 _ _ false diff --git a/static/data/abs/glyoxal_CC3_6-31+G(d)_double.dat b/static/data/abs/glyoxal_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..5656db9b --- /dev/null +++ b/static/data/abs/glyoxal_CC3_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 0 _ false diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..5421ed1a --- /dev/null +++ b/static/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.70 1 _ false diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..3f297b9f --- /dev/null +++ b/static/data/abs/glyoxal_CC3_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 1 _ false diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..bf19a36e --- /dev/null +++ b/static/data/abs/glyoxal_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 1 _ false diff --git a/static/data/abs/glyoxal_CCSDT_6-31+G(d)_double.dat b/static/data/abs/glyoxal_CCSDT_6-31+G(d)_double.dat new file mode 100644 index 00000000..793e4e13 --- /dev/null +++ b/static/data/abs/glyoxal_CCSDT_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.24 _ _ false diff --git a/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..f5e8da0c --- /dev/null +++ b/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.22 _ _ false diff --git a/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ_double.dat b/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..d02d2b0b --- /dev/null +++ b/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.35 _ _ false diff --git a/static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..ce625dd7 --- /dev/null +++ b/static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : PC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.66 _ _ false diff --git a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..1529a2af --- /dev/null +++ b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.56 _ _ false diff --git a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..e16507f8 --- /dev/null +++ b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.52 _ _ false diff --git a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..2fc6719e --- /dev/null +++ b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.52 _ _ false diff --git a/static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..117e4510 --- /dev/null +++ b/static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : SC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.68 _ _ false diff --git a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..4b158d69 --- /dev/null +++ b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.58 _ _ false diff --git a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..59e031f9 --- /dev/null +++ b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.55 _ _ false diff --git a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..74850f94 --- /dev/null +++ b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.55 _ _ false diff --git a/static/data/abs/glyoxal_TBE_CBS_double.dat b/static/data/abs/glyoxal_TBE_CBS_double.dat new file mode 100644 index 00000000..ad79731c --- /dev/null +++ b/static/data/abs/glyoxal_TBE_CBS_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g _ 5.54 1 _ false diff --git a/static/data/abs/glyoxal_exFCI_6-31+G(d)_double.dat b/static/data/abs/glyoxal_exFCI_6-31+G(d)_double.dat new file mode 100644 index 00000000..051cd470 --- /dev/null +++ b/static/data/abs/glyoxal_exFCI_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : exFCI,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.60 _ _ false diff --git a/static/data/abs/glyoxal_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/glyoxal_exFCI_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..88690f31 --- /dev/null +++ b/static/data/abs/glyoxal_exFCI_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : exFCI,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.48 _ _ false diff --git a/static/data/abs/hexatriene_CASPT2_6-31+G(d)_double.dat b/static/data/abs/hexatriene_CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..64816343 --- /dev/null +++ b/static/data/abs/hexatriene_CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.62 _ _ false diff --git a/static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..8a74998b --- /dev/null +++ b/static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.61 _ _ false diff --git a/static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..8f8e4d2f --- /dev/null +++ b/static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.58 _ _ false diff --git a/static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..aedb8963 --- /dev/null +++ b/static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.58 _ _ false diff --git a/static/data/abs/hexatriene_CC3_6-31+G(d)_double.dat b/static/data/abs/hexatriene_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..8cb1160c --- /dev/null +++ b/static/data/abs/hexatriene_CC3_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.78 65 _ false diff --git a/static/data/abs/hexatriene_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/hexatriene_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..686705f4 --- /dev/null +++ b/static/data/abs/hexatriene_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.77 67 _ false diff --git a/static/data/abs/hexatriene_CCSDT_6-31+G(d)_double.dat b/static/data/abs/hexatriene_CCSDT_6-31+G(d)_double.dat new file mode 100644 index 00000000..a56e7b37 --- /dev/null +++ b/static/data/abs/hexatriene_CCSDT_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.64 _ _ false diff --git a/static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..214cb67f --- /dev/null +++ b/static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : PC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.67 _ _ false diff --git a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..ff077a42 --- /dev/null +++ b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.66 _ _ false diff --git a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..a770ec6a --- /dev/null +++ b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.64 _ _ false diff --git a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..4065b6f9 --- /dev/null +++ b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.64 _ _ false diff --git a/static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..f30bb5e0 --- /dev/null +++ b/static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : SC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.70 _ _ false diff --git a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..ee2be88a --- /dev/null +++ b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.69 _ _ false diff --git a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..1325f501 --- /dev/null +++ b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.67 _ _ false diff --git a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..760573fc --- /dev/null +++ b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.67 _ _ false diff --git a/static/data/abs/hexatriene_TBE_CBS_double.dat b/static/data/abs/hexatriene_TBE_CBS_double.dat new file mode 100644 index 00000000..4fc53d63 --- /dev/null +++ b/static/data/abs/hexatriene_TBE_CBS_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g _ 5.75 67 _ false diff --git a/static/data/abs/nitrosomethane_CASPT2_6-31+G(d)_double.dat b/static/data/abs/nitrosomethane_CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..81cc7367 --- /dev/null +++ b/static/data/abs/nitrosomethane_CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.93 _ _ false diff --git a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..cc99e34b --- /dev/null +++ b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.88 _ _ false diff --git a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..dfe9e1f2 --- /dev/null +++ b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.78 _ _ false diff --git a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..93af4464 --- /dev/null +++ b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.79 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3_6-31+G(d)_double.dat b/static/data/abs/nitrosomethane_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..286e527a --- /dev/null +++ b/static/data/abs/nitrosomethane_CC3_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.73 2 _ false diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..b8423f91 --- /dev/null +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.75 4 _ false diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..1ae21867 --- /dev/null +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.74 2 _ false diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..741aa0eb --- /dev/null +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.76 3 _ false diff --git a/static/data/abs/nitrosomethane_CCSDT_6-31+G(d)_double.dat b/static/data/abs/nitrosomethane_CCSDT_6-31+G(d)_double.dat new file mode 100644 index 00000000..8fd9591e --- /dev/null +++ b/static/data/abs/nitrosomethane_CCSDT_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.26 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..4b281848 --- /dev/null +++ b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.26 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..8d34d5ce --- /dev/null +++ b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.29 _ _ false diff --git a/static/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..d2c29c81 --- /dev/null +++ b/static/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : PC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.92 _ _ false diff --git a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..cde11a66 --- /dev/null +++ b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.88 _ _ false diff --git a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..a799ebf0 --- /dev/null +++ b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.78 _ _ false diff --git a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..d7a7ac12 --- /dev/null +++ b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.79 _ _ false diff --git a/static/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..69652f0a --- /dev/null +++ b/static/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : SC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.94 _ _ false diff --git a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..4423d84c --- /dev/null +++ b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.90 _ _ false diff --git a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..37975b56 --- /dev/null +++ b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.80 _ _ false diff --git a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..939e0794 --- /dev/null +++ b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.81 _ _ false diff --git a/static/data/abs/nitrosomethane_TBE_CBS_double.dat b/static/data/abs/nitrosomethane_TBE_CBS_double.dat new file mode 100644 index 00000000..d2577d19 --- /dev/null +++ b/static/data/abs/nitrosomethane_TBE_CBS_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime _ 4.74 2 _ false diff --git a/static/data/abs/nitrosomethane_exFCI_6-31+G(d)_double.dat b/static/data/abs/nitrosomethane_exFCI_6-31+G(d)_double.dat new file mode 100644 index 00000000..7684d509 --- /dev/null +++ b/static/data/abs/nitrosomethane_exFCI_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : exFCI,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.86 _ _ false diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..e6c8afdf --- /dev/null +++ b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : exFCI,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.84 _ _ false diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..b1da6907 --- /dev/null +++ b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : exFCI,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.76 _ _ false diff --git a/static/data/abs/nitroxyl_CASPT2_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..86b09c18 --- /dev/null +++ b/static/data/abs/nitroxyl_CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.55 _ _ false diff --git a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..02c63f22 --- /dev/null +++ b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.46 _ _ false diff --git a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..f140f84b --- /dev/null +++ b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.34 _ _ false diff --git a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..a1bccf89 --- /dev/null +++ b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.36 _ _ false diff --git a/static/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..cde1f952 --- /dev/null +++ b/static/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.28 0 _ false diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..326f9542 --- /dev/null +++ b/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.25 0 _ false diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..0ec62159 --- /dev/null +++ b/static/data/abs/nitroxyl_CC3_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.23 0 _ false diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..54de99d8 --- /dev/null +++ b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.26 0 _ false diff --git a/static/data/abs/nitroxyl_CCSDTQP_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_CCSDTQP_6-31+G(d)_double.dat new file mode 100644 index 00000000..80e1057e --- /dev/null +++ b/static/data/abs/nitroxyl_CCSDTQP_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CCSDTQP,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.51 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDTQ_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_CCSDTQ_6-31+G(d)_double.dat new file mode 100644 index 00000000..c7eb5d23 --- /dev/null +++ b/static/data/abs/nitroxyl_CCSDTQ_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.54 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat b/static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..aa725191 --- /dev/null +++ b/static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.42 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDT_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_CCSDT_6-31+G(d)_double.dat new file mode 100644 index 00000000..03d5c99b --- /dev/null +++ b/static/data/abs/nitroxyl_CCSDT_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.81 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..6914340a --- /dev/null +++ b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.76 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ_double.dat b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..0342f8de --- /dev/null +++ b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CCSDT,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.80 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ_double.dat b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..ed9da23e --- /dev/null +++ b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.79 _ _ false diff --git a/static/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..c1e7ee78 --- /dev/null +++ b/static/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : PC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.56 _ _ false diff --git a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..23b643d4 --- /dev/null +++ b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.46 _ _ false diff --git a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..56c1b5c2 --- /dev/null +++ b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.35 _ _ false diff --git a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..67345fbf --- /dev/null +++ b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.37 _ _ false diff --git a/static/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..f33b7d75 --- /dev/null +++ b/static/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : SC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.58 _ _ false diff --git a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..705aa44f --- /dev/null +++ b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.48 _ _ false diff --git a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..2158bc45 --- /dev/null +++ b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.38 _ _ false diff --git a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..63edfea0 --- /dev/null +++ b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.40 _ _ false diff --git a/static/data/abs/nitroxyl_TBE_CBS_double.dat b/static/data/abs/nitroxyl_TBE_CBS_double.dat new file mode 100644 index 00000000..ffa3e684 --- /dev/null +++ b/static/data/abs/nitroxyl_TBE_CBS_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime _ 4.32 0 _ false diff --git a/static/data/abs/nitroxyl_exFCI_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_exFCI_6-31+G(d)_double.dat new file mode 100644 index 00000000..d2268cd7 --- /dev/null +++ b/static/data/abs/nitroxyl_exFCI_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : exFCI,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.51 _ _ false diff --git a/static/data/abs/nitroxyl_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/nitroxyl_exFCI_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..17f83bfa --- /dev/null +++ b/static/data/abs/nitroxyl_exFCI_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : exFCI,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.40 _ _ false diff --git a/static/data/abs/nitroxyl_exFCI_aug-cc-pVQZ_double.dat b/static/data/abs/nitroxyl_exFCI_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..ac8df896 --- /dev/null +++ b/static/data/abs/nitroxyl_exFCI_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : exFCI,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.32 _ _ false diff --git a/static/data/abs/nitroxyl_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/nitroxyl_exFCI_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..84a22b8e --- /dev/null +++ b/static/data/abs/nitroxyl_exFCI_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : exFCI,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.33 _ _ false diff --git a/static/data/abs/pyrazine_CASPT2_6-31+G(d)_double.dat b/static/data/abs/pyrazine_CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..4549a161 --- /dev/null +++ b/static/data/abs/pyrazine_CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.06 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.91 _ _ false diff --git a/static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..9edb4df0 --- /dev/null +++ b/static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 7.91 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.85 _ _ false diff --git a/static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..7cc6d2e4 --- /dev/null +++ b/static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 7.80 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.77 _ _ false diff --git a/static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..457b11c1 --- /dev/null +++ b/static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 7.81 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.77 _ _ false diff --git a/static/data/abs/pyrazine_CC3_6-31+G(d)_double.dat b/static/data/abs/pyrazine_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..f566d503 --- /dev/null +++ b/static/data/abs/pyrazine_CC3_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 9.27 7 _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.88 73 _ false diff --git a/static/data/abs/pyrazine_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/pyrazine_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..a2760769 --- /dev/null +++ b/static/data/abs/pyrazine_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 9.17 28 _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.77 72 _ false diff --git a/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..782161ce --- /dev/null +++ b/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 9.17 12 _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.69 71 _ false diff --git a/static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..82f8b15b --- /dev/null +++ b/static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : PC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.25 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.12 _ _ false diff --git a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..1b2186a5 --- /dev/null +++ b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.12 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.07 _ _ false diff --git a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..3c0f82bf --- /dev/null +++ b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.04 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.00 _ _ false diff --git a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..c7832ba3 --- /dev/null +++ b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.04 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.00 _ _ false diff --git a/static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..5fdba3a4 --- /dev/null +++ b/static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : SC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.27 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.16 _ _ false diff --git a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..01afd49e --- /dev/null +++ b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.15 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.12 _ _ false diff --git a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..b71e3322 --- /dev/null +++ b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.07 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.05 _ _ false diff --git a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..09756fda --- /dev/null +++ b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.07 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.05 _ _ false diff --git a/static/data/abs/pyrazine_TBE_CBS_double.dat b/static/data/abs/pyrazine_TBE_CBS_double.dat new file mode 100644 index 00000000..e3ff3829 --- /dev/null +++ b/static/data/abs/pyrazine_TBE_CBS_double.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g _ 8.04 12 _ false + 1 1 A_g 3 1 A_g _ 8.69 71 _ false diff --git a/static/data/abs/tetrazine_CASPT2_6-31+G(d)_double.dat b/static/data/abs/tetrazine_CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..d47edebc --- /dev/null +++ b/static/data/abs/tetrazine_CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.86 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.00 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.54 _ _ false diff --git a/static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..732d266c --- /dev/null +++ b/static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.79 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.95 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.47 _ _ false diff --git a/static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..c7a44498 --- /dev/null +++ b/static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.68 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.85 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.39 _ _ false diff --git a/static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..0a3cf050 --- /dev/null +++ b/static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.69 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.85 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.39 _ _ false diff --git a/static/data/abs/tetrazine_CC3_6-31+G(d)_double.dat b/static/data/abs/tetrazine_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..74fb60a5 --- /dev/null +++ b/static/data/abs/tetrazine_CC3_6-31+G(d)_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.22 1 _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.64 0 _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.35 5 _ false diff --git a/static/data/abs/tetrazine_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..e004f069 --- /dev/null +++ b/static/data/abs/tetrazine_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.22 1 _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.62 2 _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.33 5 _ false diff --git a/static/data/abs/tetrazine_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..ef69624d --- /dev/null +++ b/static/data/abs/tetrazine_CC3_aug-cc-pVQZ_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.19 1 _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.60 1 _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.34 6 _ false diff --git a/static/data/abs/tetrazine_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..58dace0d --- /dev/null +++ b/static/data/abs/tetrazine_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.21 1 _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.62 1 _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.35 6 _ false diff --git a/static/data/abs/tetrazine_CCSDT_6-31+G(d)_double.dat b/static/data/abs/tetrazine_CCSDT_6-31+G(d)_double.dat new file mode 100644 index 00000000..c8046118 --- /dev/null +++ b/static/data/abs/tetrazine_CCSDT_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.86 _ _ false diff --git a/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..1c7a643a --- /dev/null +++ b/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.86 _ _ false diff --git a/static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..3f0b9058 --- /dev/null +++ b/static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : PC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.75 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.25 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.63 _ _ false diff --git a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..afbe1bc3 --- /dev/null +++ b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.70 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.22 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.58 _ _ false diff --git a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..1346eceb --- /dev/null +++ b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.60 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.14 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.51 _ _ false diff --git a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..8d93340d --- /dev/null +++ b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.61 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.15 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.51 _ _ false diff --git a/static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..32c196a8 --- /dev/null +++ b/static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : SC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.82 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.30 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.69 _ _ false diff --git a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..bb910223 --- /dev/null +++ b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.78 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.27 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.64 _ _ false diff --git a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..6a4902d8 --- /dev/null +++ b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.68 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.20 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.57 _ _ false diff --git a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..41d14c38 --- /dev/null +++ b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.69 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.20 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.57 _ _ false diff --git a/static/data/abs/tetrazine_TBE_CBS_double.dat b/static/data/abs/tetrazine_TBE_CBS_double.dat new file mode 100644 index 00000000..454e9a37 --- /dev/null +++ b/static/data/abs/tetrazine_TBE_CBS_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g _ 4.60 1 _ false + 1 1 A_g 1 1 B_{3g} _ 6.14 1 _ false + 1 1 A_g 1 3 B_{3g} _ 5.51 6 _ false diff --git a/static/js/data.js b/static/js/data.js index e02acc8a..5a3404e5 100644 --- a/static/js/data.js +++ b/static/js/data.js @@ -338,9 +338,11 @@ class dataFileBase { } } }); - console.assert(double.length===0,"Double found",double,dat.sourceFile) - for (const ex of dat.excitations) { - console.assert(Number.isNaN(ex.T1.valueOf()) | ex.T1>50 | ex.isUnsafe==true,"Must be unsafe",dat,ex) + console.assert(double.length===0,"Double found",double,dat.molecule,dat.method.toString()) + if (dat.DOI.string!=="10.1021/acs.jctc.8b01205") { + for (const ex of dat.excitations) { + console.assert(Number.isNaN(ex.T1.valueOf()) | ex.T1>50 | ex.isUnsafe==true,"Must be unsafe",dat,ex) + } } return dat } diff --git a/tools/datafileBuilder.py b/tools/datafileBuilder.py index 1c8340ac..e5eb2ccf 100755 --- a/tools/datafileBuilder.py +++ b/tools/datafileBuilder.py @@ -13,8 +13,8 @@ parser = argparse.ArgumentParser() parser.add_argument('--file', type=argparse.FileType('r')) parser.add_argument('--defaultType', type=str, choices=[t.name for t in list(dataType)]) parser.add_argument('--format',type=str, choices=[t.name for t in list(Format)],default=Format.LINE.name) -parser.add_argument('--debug', action='store_true', help='Debug mode' -) +parser.add_argument('--debug', action='store_true', help='Debug mode') +parser.add_argument('--prefix',type=str,default=None) args = parser.parse_args() print(args) lines=args.file.readlines() @@ -29,4 +29,4 @@ if not datapath.exists(): datapath.mkdir() datalst=dataFileBase.readFromTable(dat,format=Format[args.format],default=dataType[args.defaultType],commands=commands) for data in datalst: - data.toFile(datapath) \ No newline at end of file + data.toFile(datapath,args.prefix) \ No newline at end of file diff --git a/tools/lib/Format.py b/tools/lib/Format.py index e76c1bb4..4763e8e5 100644 --- a/tools/lib/Format.py +++ b/tools/lib/Format.py @@ -3,4 +3,6 @@ from enum import IntEnum,auto,unique class Format(IntEnum): LINE=auto() COLUMN=auto() - TBE=auto() \ No newline at end of file + DOUBLECOLUMN=auto() + TBE=auto() + DOUBLETBE=auto() \ No newline at end of file diff --git a/tools/lib/data.py b/tools/lib/data.py index ab9be2f1..106ff094 100644 --- a/tools/lib/data.py +++ b/tools/lib/data.py @@ -73,13 +73,16 @@ class dataFileBase(object): @staticmethod def readFromTable(table,format=Format.LINE,default=dataType.ABS ,firstState=state(1,1,"A_1"),commands=[]): - def getSubtableIndex(table): + def getSubtableIndex(table,firstindex=2,column=0,count=1): subtablesindex=list() - firstindex=2 - for i in range(3,np.size(table,0)): - if str(table[i,0])!="": + i=firstindex+count + while i[-+]?\d+\.?\d*)\s*(?:\((?P\d+\.?\d*)\\\%\))?",strcell) + val,unsafe=getValFromCell(TexSoup(m.group("value"))) + T1=m.group("T1") + else: + m=re.match(r"^[-+]?\d+\.?\d*",strcell) + val,unsafe=getValFromCell(TexSoup(m.group(0))) + T1=None + if (mymolecule,mymethod.name,mymethod.basis) in datacls: + data=datacls[(mymolecule,mymethod.name,mymethod.basis)] + else: + data=AbsDataFile() + data.molecule=mymolecule + data.method=mymethod + datacls[(mymolecule,mymethod.name,mymethod.basis)]=data + infin=mytransdesc[0].split(r"\rightarrow") + for i,item in enumerate(infin): + m=re.match(r"^(?P\d)\\[,:;\s]\s*\^(?P\d)(?P\S*)",item.strip()) + infin[i]=state(m.group("number"),m.group("multiplicity"),m.group("sym")) + data.excitations.append(excitationValue(infin[0],infin[1],val,type=mytransdesc[1],isUnsafe=unsafe,T1=T1)) + for value in datacls.values(): + datalist.append(value) + return datalist elif format==Format.TBE: subtablesindex=getSubtableIndex(table) for first, last in subtablesindex: @@ -171,6 +229,30 @@ class dataFileBase(object): for dat in value: datalist.append(dat) return datalist + elif format==Format.DOUBLETBE: + datacls=dict() + subtablesMol=getSubtableIndex(table) + for firstMol, lastMol in subtablesMol: + data=AbsDataFile() + data.molecule=str(table[firstMol,0]) + data.method=method("TBE","CBS") + for mytrans in table[firstMol:lastMol+1]: + try: + mathsoup=TexSoup(mytrans[1]) + except: + print(f"Error when parsing latex state: {str(mytransdesc[i])}") + exit(-1) + newCommand.runAll(mathsoup,commands) + mytransdesc=str(mathsoup) + infin=mytransdesc.split(r"\rightarrow") + for i,item in enumerate(infin): + m=re.match(r"^(?P\d)\\[,:;\s]\s*\^(?P\d)(?P\S*)",item.strip()) + infin[i]=state(m.group("number"),m.group("multiplicity"),m.group("sym")) + cell=mytrans[6] + val,unsafe=getValFromCell(cell) + data.excitations.append(excitationValue(infin[0],infin[1],val,isUnsafe=unsafe)) + datalist.append(data) + return datalist def getMetadata(self): dic=OrderedDict() @@ -181,13 +263,15 @@ class dataFileBase(object): dic["DOI"]="" if self.DOI is None else self.DOI return dic - def toFile(self,datadir): + def toFile(self,datadir,prefix=None): subpath=datadir/self.GetFileType().name.lower() if not subpath.exists(): subpath.mkdir() fileNameComp=[self.molecule.lower().replace(" ","_"),self.method.name] if self.method.basis: fileNameComp.append(self.method.basis) + if prefix: + fileNameComp.append(prefix) fileName="_".join(fileNameComp)+".dat" file=subpath/fileName if not file.exists():