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Change exFCI to FCI
This commit is contained in:
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@ -66,7 +66,7 @@ If the program crach of if the result is not correct please:
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\newcommand{\CCSDTQP}{CCSDTQP}
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\newcommand{\CCSDTQP}{CCSDTQP}
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\newcommand{\CI}{CI}
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\newcommand{\CI}{CI}
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\newcommand{\sCI}{sCI}
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\newcommand{\sCI}{sCI}
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\newcommand{\exCI}{exFCI}
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\newcommand{\exCI}{FCI}
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\newcommand{\FCI}{FCI}
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\newcommand{\FCI}{FCI}
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@ -23,21 +23,21 @@
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Molecule & Transition & \multicolumn{2}{c}{Reference} & \multicolumn{2}{c}{Correction} & \multicolumnc{TBE} \\
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Molecule & Transition & \multicolumn{2}{c}{Reference} & \multicolumn{2}{c}{Correction} & \multicolumnc{TBE} \\
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& & Level R/SB & $\Delta E_\text{R/SB}$
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& & Level R/SB & $\Delta E_\text{R/SB}$
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& Level C/LB & $\Delta E_\text{C/LB} - \Delta E_\text{C/SB}$ &\\
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& Level C/LB & $\Delta E_\text{C/LB} - \Delta E_\text{C/SB}$ &\\
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Acrolein & $1\,^1A^\prime \ra 3\,^1A^\prime$ & exFCI/6-31+G(d) & 8.00 & CC3/AVTZ & -0.13 & 7.87 \\
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Acrolein & $1\,^1A^\prime \ra 3\,^1A^\prime$ & FCI/6-31+G(d) & 8.00 & CC3/AVTZ & -0.13 & 7.87 \\
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Benzene & $1\,^1A_{1g} \ra 1\,^1E_{2g}$ & exFCI/6-31+G(d) & 8.40 & CC3/AVTZ & -0.12 & 8.28 \\
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Benzene & $1\,^1A_{1g} \ra 1\,^1E_{2g}$ & FCI/6-31+G(d) & 8.40 & CC3/AVTZ & -0.12 & 8.28 \\
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& $1\,^1A_{1g} \ra 2\,^1A_{1g}$ & XMS-CASPT2/AVQZ & 10.54 & \cdash & \cdash & 10.54 \\
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& $1\,^1A_{1g} \ra 2\,^1A_{1g}$ & XMS-CASPT2/AVQZ & 10.54 & \cdash & \cdash & 10.54 \\
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Beryllium & $1\,^1S \ra 1\,^1D$ & Ref.~\onlinecite{Galvez_2002} & 7.06 & \cdash & \cdash & 7.06 \\
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Beryllium & $1\,^1S \ra 1\,^1D$ & Ref.~\onlinecite{Galvez_2002} & 7.06 & \cdash & \cdash & 7.06 \\
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Butadiene & $1\,^1A_g \ra 2\,^1A_g$ & exFCI/AVDZ & 6.51 & CC3/AVQZ & -0.01 & 6.50 \\
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Butadiene & $1\,^1A_g \ra 2\,^1A_g$ & FCI/AVDZ & 6.51 & CC3/AVQZ & -0.01 & 6.50 \\
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Carbon dimer & $1\,^1\Sigma_g^+ \ra 1\,^1\Delta_g$ & exFCI/AVQZ & 2.06 & \cdash & \cdash & 2.06 \\
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Carbon dimer & $1\,^1\Sigma_g^+ \ra 1\,^1\Delta_g$ & FCI/AVQZ & 2.06 & \cdash & \cdash & 2.06 \\
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& $1\,^1\Sigma_g^+ \ra 2\,^1\Sigma_g^+$ & exFCI/AVQZ & 2.40 & \cdash & \cdash & 2.40 \\
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& $1\,^1\Sigma_g^+ \ra 2\,^1\Sigma_g^+$ & FCI/AVQZ & 2.40 & \cdash & \cdash & 2.40 \\
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Carbon trimer & $1\,^1\Sigma_g^+ \ra 1\,^1\Delta_g$ & exFCI/AVQZ & 5.23 & \cdash & \cdash & 5.23 \\
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Carbon trimer & $1\,^1\Sigma_g^+ \ra 1\,^1\Delta_g$ & FCI/AVQZ & 5.23 & \cdash & \cdash & 5.23 \\
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& $1\,^1\Sigma_g^+ \ra 2\,^1\Sigma_g^+$ & exFCI/AVQZ & 5.86 & \cdash & \cdash & 5.86 \\
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& $1\,^1\Sigma_g^+ \ra 2\,^1\Sigma_g^+$ & FCI/AVQZ & 5.86 & \cdash & \cdash & 5.86 \\
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Ethylene & $1\,^1A_g \ra 2\,^1A_g$ & exFCI/AVTZ & 12.92 & CC3/AVQZ & -0.36 & 12.56 \\
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Ethylene & $1\,^1A_g \ra 2\,^1A_g$ & FCI/AVTZ & 12.92 & CC3/AVQZ & -0.36 & 12.56 \\
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Formaldehyde & $1\,^1A_1 \ra 3\,^1A_1$ & exFCI/AVTZ & 10.35 & CC3/AVQZ & -0.01 & 10.34 \\
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Formaldehyde & $1\,^1A_1 \ra 3\,^1A_1$ & FCI/AVTZ & 10.35 & CC3/AVQZ & -0.01 & 10.34 \\
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Glyoxal & $1\,^1A_g \ra 2\,^1A_g$ & exFCI/AVDZ & 5.48 & CC3/AVQZ & +0.06 & 5.54 \\
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Glyoxal & $1\,^1A_g \ra 2\,^1A_g$ & FCI/AVDZ & 5.48 & CC3/AVQZ & +0.06 & 5.54 \\
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Hexatriene & $1\,^1A_g \ra 2\,^1A_g$ & CC3/AVDZ & 5.77 & PC-NEVPT2/AVQZ & -0.02 & 5.75 \\
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Hexatriene & $1\,^1A_g \ra 2\,^1A_g$ & CC3/AVDZ & 5.77 & PC-NEVPT2/AVQZ & -0.02 & 5.75 \\
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Nitrosomethane & $1\,^1A^\prime \ra 2\,^1A^\prime$ & exFCI/AVTZ & 4.76 & CC3/AVQZ & -0.02 & 4.74 \\
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Nitrosomethane & $1\,^1A^\prime \ra 2\,^1A^\prime$ & FCI/AVTZ & 4.76 & CC3/AVQZ & -0.02 & 4.74 \\
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Nitroxyl & $1\,^1A^\prime \ra 2\,^1A^\prime$ & exFCI/AVQZ & 4.32 & \cdash & \cdash & 4.32 \\
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Nitroxyl & $1\,^1A^\prime \ra 2\,^1A^\prime$ & FCI/AVQZ & 4.32 & \cdash & \cdash & 4.32 \\
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Pyrazine & $1\,^1A_g \ra 2\,^1A_g$ & PC-NEVPT2/AVQZ & 8.04 & \cdash & \cdash & 8.04 \\
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Pyrazine & $1\,^1A_g \ra 2\,^1A_g$ & PC-NEVPT2/AVQZ & 8.04 & \cdash & \cdash & 8.04 \\
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& $1\,^1A_g \ra 3\,^1A_g$ & CC3/AVTZ & 8.69 & PC-NEVPT2/AVQZ & +0.00 & 8.69 \\
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& $1\,^1A_g \ra 3\,^1A_g$ & CC3/AVTZ & 8.69 & PC-NEVPT2/AVQZ & +0.00 & 8.69 \\
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Tetrazine & $1\,^1A_g \ra 2\,^1A_g$ & PC-NEVPT2/AVQZ & 4.60 & \cdash & \cdash & 4.60 \\
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Tetrazine & $1\,^1A_g \ra 2\,^1A_g$ & PC-NEVPT2/AVQZ & 4.60 & \cdash & \cdash & 4.60 \\
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@ -29,7 +29,7 @@
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Molecule & Transition & Method & \multicolumn{4}{c}{Basis set} & \multicolumn{1}{c}{Lit.} \\
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Molecule & Transition & Method & \multicolumn{4}{c}{Basis set} & \multicolumn{1}{c}{Lit.} \\
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& & &\multicolumn{1}{c}{6-31+G(d)}& \multicolumn{1}{c}{\AVDZ}& \multicolumn{1}{c}{\AVTZ}& \multicolumn{1}{c}{\AVQZ} &\\
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& & &\multicolumn{1}{c}{6-31+G(d)}& \multicolumn{1}{c}{\AVDZ}& \multicolumn{1}{c}{\AVTZ}& \multicolumn{1}{c}{\AVQZ} &\\
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Acrolein & $1\,^1A^\prime \ra 3\,^1A^\prime$
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Acrolein & $1\,^1A^\prime \ra 3\,^1A^\prime$
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& exFCI & 8.00(3) & & & & 8.16$^a$ \\
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& FCI & 8.00(3) & & & & 8.16$^a$ \\
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& $\pi,\pi \ra \pis,\pis$
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& $\pi,\pi \ra \pis,\pis$
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& CC3($\%T_1$)& 8.21(73\%) & 8.11(75\%) & 8.08(75\%) & & \\
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& CC3($\%T_1$)& 8.21(73\%) & 8.11(75\%) & 8.08(75\%) & & \\
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& & CASPT2 & 7.93 & 7.93 & 7.85 & 7.84 & \\
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& & CASPT2 & 7.93 & 7.93 & 7.85 & 7.84 & \\
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@ -39,7 +39,7 @@
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& & SC-NEVPT2 & 8.08 & 8.09 & 8.01 & 8.00 & \\
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& & SC-NEVPT2 & 8.08 & 8.09 & 8.01 & 8.00 & \\
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\\
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\\
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Benzene & $1\,^1A_{1g} \ra 1\,^1E_{2g}$
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Benzene & $1\,^1A_{1g} \ra 1\,^1E_{2g}$
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& exFCI & 8.40(3) & & & & 8.41$^b$ \\
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& FCI & 8.40(3) & & & & 8.41$^b$ \\
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& $\pi,\pi \ra \pis,\pis$
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& $\pi,\pi \ra \pis,\pis$
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& CCSDT & 8.42 & 8.38 & & & \\
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& CCSDT & 8.42 & 8.38 & & & \\
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& & CC3($\%T_1$)& 8.50(72\%) & 8.44(72\%) & 8.38(73\%) & & \\
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& & CC3($\%T_1$)& 8.50(72\%) & 8.44(72\%) & 8.38(73\%) & & \\
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@ -56,7 +56,7 @@
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& & SC-NEVPT2 & 10.63 & 10.48 & 10.38 & 10.36 & \\
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& & SC-NEVPT2 & 10.63 & 10.48 & 10.38 & 10.36 & \\
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\\
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\\
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Beryllium & $1\,^1S \ra 1\,^1D$
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Beryllium & $1\,^1S \ra 1\,^1D$
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& exFCI & 8.04(0) & 7.22(0) & 7.15(0) & 7.11(0) & 7.06$^d$ \\
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& FCI & 8.04(0) & 7.22(0) & 7.15(0) & 7.11(0) & 7.06$^d$ \\
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& $2s,2s \ra 2p,2p$
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& $2s,2s \ra 2p,2p$
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& CCSDTQ & 8.04 & 7.23 & 7.15 & 7.11 & \\
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& CCSDTQ & 8.04 & 7.23 & 7.15 & 7.11 & \\
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& & CCSDT & 8.04 & 7.22 & 7.15 & 7.11 & \\
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& & CCSDT & 8.04 & 7.22 & 7.15 & 7.11 & \\
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@ -65,7 +65,7 @@
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& & NEVPT2 & 8.01 & 7.20 & 7.11 & 7.10 & \\
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& & NEVPT2 & 8.01 & 7.20 & 7.11 & 7.10 & \\
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\\
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\\
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Butadiene & $1\,^1A_g \ra 2\,^1A_g$
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Butadiene & $1\,^1A_g \ra 2\,^1A_g$
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& exFCI & 6.55(3) & 6.51(12) & & & 6.55$^e$, 6.39$^f$, 6.58$^g$ \\
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& FCI & 6.55(3) & 6.51(12) & & & 6.55$^e$, 6.39$^f$, 6.58$^g$ \\
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& $\pi,\pi \ra \pi,\pi$
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& $\pi,\pi \ra \pi,\pi$
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& CCSDT & 6.63 & 6.59 & & & \\
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& CCSDT & 6.63 & 6.59 & & & \\
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& & CC3($\%T_1$)& 6.73(74\%) & 6.68(76\%) & 6.67(75\%) & 6.67(75\%) & \\
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& & CC3($\%T_1$)& 6.73(74\%) & 6.68(76\%) & 6.67(75\%) & 6.67(75\%) & \\
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@ -74,7 +74,7 @@
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& & SC-NEVPT2 & 6.83 & 6.82 & 6.78 & 6.78 & \\
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& & SC-NEVPT2 & 6.83 & 6.82 & 6.78 & 6.78 & \\
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\\
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\\
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Carbon dimer & $1\,^1\Sigma_g^+ \ra 1\,^1\Delta_g$
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Carbon dimer & $1\,^1\Sigma_g^+ \ra 1\,^1\Delta_g$
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& exFCI & 2.29(0) & 2.21(0) & 2.09(0) & 2.06(0) & 2.11$^h$ \\
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& FCI & 2.29(0) & 2.21(0) & 2.09(0) & 2.06(0) & 2.11$^h$ \\
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& $\pi,\pi \ra \si,\si$
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& $\pi,\pi \ra \si,\si$
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& CCSDTQP & 2.29 & 2.21 & & & \\
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& CCSDTQP & 2.29 & 2.21 & & & \\
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& & CCSDTQ & 2.32 & 2.24 & 2.13 & & \\
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& & CCSDTQ & 2.32 & 2.24 & 2.13 & & \\
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@ -85,7 +85,7 @@
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& & SC-NEVPT2 & 2.35 & 2.28 & 2.14 & 2.11 & \\
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& & SC-NEVPT2 & 2.35 & 2.28 & 2.14 & 2.11 & \\
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\\
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\\
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& $1\,^1\Sigma_g^+ \ra 2\,^1\Sigma_g^+$
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& $1\,^1\Sigma_g^+ \ra 2\,^1\Sigma_g^+$
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& exFCI & 2.51(0) & 2.50(0) & 2.42(0) & 2.40(0) & 2.43$^h$, 2.46$^i$ \\
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& FCI & 2.51(0) & 2.50(0) & 2.42(0) & 2.40(0) & 2.43$^h$, 2.46$^i$ \\
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& $\pi,\pi \ra \si,\si$
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& $\pi,\pi \ra \si,\si$
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& CCSDTQP & 2.51 & 2.50 & & & \\
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& CCSDTQP & 2.51 & 2.50 & & & \\
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& & CCSDTQ & 2.52 & 2.52 & 2.45 & & \\
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& & CCSDTQ & 2.52 & 2.52 & 2.45 & & \\
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@ -96,7 +96,7 @@
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& & SC-NEVPT2 & 2.58 & 2.60 & 2.48 & 2.44 & \\
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& & SC-NEVPT2 & 2.58 & 2.60 & 2.48 & 2.44 & \\
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\\
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\\
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Carbon trimer & $1\,^1\Sigma_g^+ \ra 1\,^1\Delta_g$
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Carbon trimer & $1\,^1\Sigma_g^+ \ra 1\,^1\Delta_g$
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& exFCI & 5.27(1) & 5.21(0) & 5.22(4) & 5.23(5) & \\
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& FCI & 5.27(1) & 5.21(0) & 5.22(4) & 5.23(5) & \\
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& $\pi,\pi \ra \si,\si$
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& $\pi,\pi \ra \si,\si$
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& CCSDTQ & 5.35 & 5.31 & & & \\
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& CCSDTQ & 5.35 & 5.31 & & & \\
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& & CCSDT & 5.85 & 5.82 & 5.90 & 5.92 & \\
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& & CCSDT & 5.85 & 5.82 & 5.90 & 5.92 & \\
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@ -106,7 +106,7 @@
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& & SC-NEVPT2 & 5.21 & 5.19 & 5.21 & 5.22 & \\
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& & SC-NEVPT2 & 5.21 & 5.19 & 5.21 & 5.22 & \\
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\\
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\\
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& $1\,^1\Sigma_g^+ \ra 2\,^1\Sigma_g^+$
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& $1\,^1\Sigma_g^+ \ra 2\,^1\Sigma_g^+$
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& exFCI & 5.93(1) & 5.88(0) & 5.91(2) & 5.86(1) & \\
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& FCI & 5.93(1) & 5.88(0) & 5.91(2) & 5.86(1) & \\
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& $\pi,\pi \ra \si,\si$
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& $\pi,\pi \ra \si,\si$
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& CCSDTQ & 6.02 & 6.00 & & & \\
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& CCSDTQ & 6.02 & 6.00 & & & \\
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& & CCSDT & 6.52 & 6.49 & 6.57 & 6.58 & \\
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& & CCSDT & 6.52 & 6.49 & 6.57 & 6.58 & \\
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@ -116,7 +116,7 @@
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& & SC-NEVPT2 & 5.98 & 5.97 & 5.99 & 6.00 & \\
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& & SC-NEVPT2 & 5.98 & 5.97 & 5.99 & 6.00 & \\
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\\
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\\
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Ethylene & $1\,^1A_g \ra 2\,^1A_g$
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Ethylene & $1\,^1A_g \ra 2\,^1A_g$
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& exFCI & 13.38(6) & 13.07(1) & 12.92(6) & & 12.15$^j$ \\
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& FCI & 13.38(6) & 13.07(1) & 12.92(6) & & 12.15$^j$ \\
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& $\pi,\pi \ra \pis,\pis$
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& $\pi,\pi \ra \pis,\pis$
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& CCSDTQP & 13.39 & & & & \\
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& CCSDTQP & 13.39 & & & & \\
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& & CCSDTQ & 13.39 & 13.07 & & & \\
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& & CCSDTQ & 13.39 & 13.07 & & & \\
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@ -129,7 +129,7 @@
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& & SC-NEVPT2 & 13.57 & 13.33 & 13.26 & 13.26 & \\
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& & SC-NEVPT2 & 13.57 & 13.33 & 13.26 & 13.26 & \\
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\\
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\\
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Formaldehyde & $1\,^1A_1 \ra 3\,^1A_1$
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Formaldehyde & $1\,^1A_1 \ra 3\,^1A_1$
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& exFCI & 10.86(1) & 10.45(1) & 10.35(3) & & 9.82$^c$ \\
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& FCI & 10.86(1) & 10.45(1) & 10.35(3) & & 9.82$^c$ \\
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& $n,n \ra \pis,\pis$
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& $n,n \ra \pis,\pis$
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& CCSDTQP & 10.86 & & & & \\
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& CCSDTQP & 10.86 & & & & \\
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& & CCSDTQ & 10.87 & 10.44 & & & \\
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& & CCSDTQ & 10.87 & 10.44 & & & \\
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& & SC-NEVPT2 & 10.87 & 10.40 & 10.30 & 10.29 & \\
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& & SC-NEVPT2 & 10.87 & 10.40 & 10.30 & 10.29 & \\
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\\
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\\
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Glyoxal & $1\,^1A_g \ra 2\,^1A_g$
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Glyoxal & $1\,^1A_g \ra 2\,^1A_g$
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& exFCI & 5.60(1) & 5.48(0) & & & 5.66$^k$ \\
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& FCI & 5.60(1) & 5.48(0) & & & 5.66$^k$ \\
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& $n,n \ra \pis,\pis$
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& $n,n \ra \pis,\pis$
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& CCSDT & 6.24 & 6.22 & 6.35 & & \\
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& CCSDT & 6.24 & 6.22 & 6.35 & & \\
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& & CC3($\%T_1$)& 6.74(0\%) & 6.70(1\%) & 6.76(1\%) & 6.76(1\%) & \\
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& & CC3($\%T_1$)& 6.74(0\%) & 6.70(1\%) & 6.76(1\%) & 6.76(1\%) & \\
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& & SC-NEVPT2 & 5.70 & 5.69 & 5.67 & 5.67 & \\
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& & SC-NEVPT2 & 5.70 & 5.69 & 5.67 & 5.67 & \\
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\\
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\\
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Nitrosomethane & $1\,^1A^\prime \ra 2\,^1A^\prime$
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Nitrosomethane & $1\,^1A^\prime \ra 2\,^1A^\prime$
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& exFCI & 4.86(1) & 4.84(2) & 4.76(4) & & 4.72$^l$ \\
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& FCI & 4.86(1) & 4.84(2) & 4.76(4) & & 4.72$^l$ \\
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& $n,n \ra \pis,\pis$
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& $n,n \ra \pis,\pis$
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& CCSDT & 5.26 & 5.26 & 5.29 & & \\
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& CCSDT & 5.26 & 5.26 & 5.29 & & \\
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& & CC3($\%T_1$)& 5.73(2\%) & 5.75(4\%) & 5.76(3\%) & 5.74(2\%) & \\
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& & CC3($\%T_1$)& 5.73(2\%) & 5.75(4\%) & 5.76(3\%) & 5.74(2\%) & \\
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& & SC-NEVPT2 & 4.94 & 4.90 & 4.81 & 4.80 & \\
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& & SC-NEVPT2 & 4.94 & 4.90 & 4.81 & 4.80 & \\
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\\
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\\
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Nitroxyl & $1\,^1A^\prime \ra 2\,^1A^\prime$
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Nitroxyl & $1\,^1A^\prime \ra 2\,^1A^\prime$
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& exFCI & 4.51(0) & 4.40(1) & 4.33(0) & 4.32(0) & \\
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& FCI & 4.51(0) & 4.40(1) & 4.33(0) & 4.32(0) & \\
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& $n,n \ra \pis,\pis$
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& $n,n \ra \pis,\pis$
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& CCSDTQP & 4.51 & & & & \\
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& CCSDTQP & 4.51 & & & & \\
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& & CCSDTQ & 4.54 & 4.42 & & & \\
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& & CCSDTQ & 4.54 & 4.42 & & & \\
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@ -10,7 +10,7 @@
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\newcommand{\CCSDTQP}{CCSDTQP}
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\newcommand{\CCSDTQP}{CCSDTQP}
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\newcommand{\CI}{CI}
|
\newcommand{\CI}{CI}
|
||||||
\newcommand{\sCI}{sCI}
|
\newcommand{\sCI}{sCI}
|
||||||
\newcommand{\exCI}{exFCI}
|
\newcommand{\exCI}{FCI}
|
||||||
\newcommand{\FCI}{FCI}
|
\newcommand{\FCI}{FCI}
|
||||||
|
|
||||||
% basis
|
% basis
|
||||||
|
@ -10,7 +10,7 @@
|
|||||||
\newcommand{\CCSDTQP}{CCSDTQP}
|
\newcommand{\CCSDTQP}{CCSDTQP}
|
||||||
\newcommand{\CI}{CI}
|
\newcommand{\CI}{CI}
|
||||||
\newcommand{\sCI}{sCI}
|
\newcommand{\sCI}{sCI}
|
||||||
\newcommand{\exCI}{exFCI}
|
\newcommand{\exCI}{FCI}
|
||||||
\newcommand{\FCI}{FCI}
|
\newcommand{\FCI}{FCI}
|
||||||
|
|
||||||
% basis
|
% basis
|
||||||
|
@ -14,7 +14,7 @@
|
|||||||
\newcommand{\CCSDTQ}{CCSDTQ}
|
\newcommand{\CCSDTQ}{CCSDTQ}
|
||||||
\newcommand{\CI}{CI}
|
\newcommand{\CI}{CI}
|
||||||
\newcommand{\sCI}{sCI}
|
\newcommand{\sCI}{sCI}
|
||||||
\newcommand{\exCI}{exFCI}
|
\newcommand{\exCI}{FCI}
|
||||||
\newcommand{\FCI}{FCI}
|
\newcommand{\FCI}{FCI}
|
||||||
|
|
||||||
\newcommand{\Pop}{6-31+G(d)}
|
\newcommand{\Pop}{6-31+G(d)}
|
||||||
|
@ -15,7 +15,7 @@
|
|||||||
\newcommand{\CCSDTQ}{CCSDTQ}
|
\newcommand{\CCSDTQ}{CCSDTQ}
|
||||||
\newcommand{\CI}{CI}
|
\newcommand{\CI}{CI}
|
||||||
\newcommand{\sCI}{sCI}
|
\newcommand{\sCI}{sCI}
|
||||||
\newcommand{\exCI}{exFCI}
|
\newcommand{\exCI}{FCI}
|
||||||
\newcommand{\FCI}{FCI}
|
\newcommand{\FCI}{FCI}
|
||||||
|
|
||||||
\newcommand{\Pop}{6-31+G(d)}
|
\newcommand{\Pop}{6-31+G(d)}
|
||||||
|
@ -10,7 +10,7 @@
|
|||||||
\newcommand{\CCSDTQP}{CCSDTQP}
|
\newcommand{\CCSDTQP}{CCSDTQP}
|
||||||
\newcommand{\CI}{CI}
|
\newcommand{\CI}{CI}
|
||||||
\newcommand{\sCI}{sCI}
|
\newcommand{\sCI}{sCI}
|
||||||
\newcommand{\exCI}{exFCI}
|
\newcommand{\exCI}{FCI}
|
||||||
\newcommand{\FCI}{FCI}
|
\newcommand{\FCI}{FCI}
|
||||||
|
|
||||||
% basis
|
% basis
|
||||||
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Acetaldehyde
|
# Molecule : Acetaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVDZ
|
# method : FCI,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Acetaldehyde
|
# Molecule : Acetaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVTZ
|
# method : FCI,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Acetylene
|
# Molecule : Acetylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVDZ
|
# method : FCI,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Acetylene
|
# Molecule : Acetylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVTZ
|
# method : FCI,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Acrolein
|
# Molecule : Acrolein
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : exFCI,6-31+G(d)
|
# method : FCI,6-31+G(d)
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Ammonia
|
# Molecule : Ammonia
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVDZ
|
# method : FCI,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Ammonia
|
# Molecule : Ammonia
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVQZ
|
# method : FCI,aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Ammonia
|
# Molecule : Ammonia
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVTZ
|
# method : FCI,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Benzene
|
# Molecule : Benzene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : exFCI,6-31+G(d)
|
# method : FCI,6-31+G(d)
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Beryllium
|
# Molecule : Beryllium
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : exFCI,6-31+G(d)
|
# method : FCI,6-31+G(d)
|
||||||
# geom :
|
# geom :
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Beryllium
|
# Molecule : Beryllium
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : exFCI,aug-cc-pVDZ
|
# method : FCI,aug-cc-pVDZ
|
||||||
# geom :
|
# geom :
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Beryllium
|
# Molecule : Beryllium
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : exFCI,aug-cc-pVQZ
|
# method : FCI,aug-cc-pVQZ
|
||||||
# geom :
|
# geom :
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Beryllium
|
# Molecule : Beryllium
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : exFCI,aug-cc-pVTZ
|
# method : FCI,aug-cc-pVTZ
|
||||||
# geom :
|
# geom :
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Butadiene
|
# Molecule : Butadiene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : exFCI,6-31+G(d)
|
# method : FCI,6-31+G(d)
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Butadiene
|
# Molecule : Butadiene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : exFCI,aug-cc-pVDZ
|
# method : FCI,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Carbon dimer
|
# Molecule : Carbon dimer
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : exFCI,6-31+G(d)
|
# method : FCI,6-31+G(d)
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Carbon dimer
|
# Molecule : Carbon dimer
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : exFCI,aug-cc-pVDZ
|
# method : FCI,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Carbon dimer
|
# Molecule : Carbon dimer
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : exFCI,aug-cc-pVQZ
|
# method : FCI,aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Carbon dimer
|
# Molecule : Carbon dimer
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : exFCI,aug-cc-pVTZ
|
# method : FCI,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Carbon monoxide
|
# Molecule : Carbon monoxide
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVDZ
|
# method : FCI,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Carbon monoxide
|
# Molecule : Carbon monoxide
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVQZ
|
# method : FCI,aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Carbon monoxide
|
# Molecule : Carbon monoxide
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVTZ
|
# method : FCI,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Carbon trimer
|
# Molecule : Carbon trimer
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : exFCI,6-31+G(d)
|
# method : FCI,6-31+G(d)
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Carbon trimer
|
# Molecule : Carbon trimer
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : exFCI,aug-cc-pVDZ
|
# method : FCI,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Carbon trimer
|
# Molecule : Carbon trimer
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : exFCI,aug-cc-pVQZ
|
# method : FCI,aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Carbon trimer
|
# Molecule : Carbon trimer
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : exFCI,aug-cc-pVTZ
|
# method : FCI,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Cyclopropene
|
# Molecule : Cyclopropene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVDZ
|
# method : FCI,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Cyclopropene
|
# Molecule : Cyclopropene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVTZ
|
# method : FCI,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Diazomethane
|
# Molecule : Diazomethane
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVDZ
|
# method : FCI,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Diazomethane
|
# Molecule : Diazomethane
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVTZ
|
# method : FCI,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Dinitrogen
|
# Molecule : Dinitrogen
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVDZ
|
# method : FCI,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Dinitrogen
|
# Molecule : Dinitrogen
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVQZ
|
# method : FCI,aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Dinitrogen
|
# Molecule : Dinitrogen
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVTZ
|
# method : FCI,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Ethylene
|
# Molecule : Ethylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : exFCI,6-31+G(d)
|
# method : FCI,6-31+G(d)
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Ethylene
|
# Molecule : Ethylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVDZ
|
# method : FCI,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Ethylene
|
# Molecule : Ethylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : exFCI,aug-cc-pVDZ
|
# method : FCI,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Ethylene
|
# Molecule : Ethylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVTZ
|
# method : FCI,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Ethylene
|
# Molecule : Ethylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : exFCI,aug-cc-pVTZ
|
# method : FCI,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Formaldehyde
|
# Molecule : Formaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : exFCI,6-31+G(d)
|
# method : FCI,6-31+G(d)
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Formaldehyde
|
# Molecule : Formaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVDZ
|
# method : FCI,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Formaldehyde
|
# Molecule : Formaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : exFCI,aug-cc-pVDZ
|
# method : FCI,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Formaldehyde
|
# Molecule : Formaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVTZ
|
# method : FCI,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Formaldehyde
|
# Molecule : Formaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : exFCI,aug-cc-pVTZ
|
# method : FCI,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Formamide
|
# Molecule : Formamide
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVDZ
|
# method : FCI,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Formamide
|
# Molecule : Formamide
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVTZ
|
# method : FCI,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Glyoxal
|
# Molecule : Glyoxal
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : exFCI,6-31+G(d)
|
# method : FCI,6-31+G(d)
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Glyoxal
|
# Molecule : Glyoxal
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : exFCI,aug-cc-pVDZ
|
# method : FCI,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Hydrogen chloride
|
# Molecule : Hydrogen chloride
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : exFCI,aug-cc-pVDZ
|
# method : FCI,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Hydrogen chloride
|
# Molecule : Hydrogen chloride
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : exFCI,aug-cc-pVQZ
|
# method : FCI,aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Hydrogen chloride
|
# Molecule : Hydrogen chloride
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : exFCI,aug-cc-pVTZ
|
# method : FCI,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Hydrogen sulfide
|
# Molecule : Hydrogen sulfide
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVDZ
|
# method : FCI,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Hydrogen sulfide
|
# Molecule : Hydrogen sulfide
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVQZ
|
# method : FCI,aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Hydrogen sulfide
|
# Molecule : Hydrogen sulfide
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVTZ
|
# method : FCI,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Ketene
|
# Molecule : Ketene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVDZ
|
# method : FCI,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Ketene
|
# Molecule : Ketene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVTZ
|
# method : FCI,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Methanimine
|
# Molecule : Methanimine
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVDZ
|
# method : FCI,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Methanimine
|
# Molecule : Methanimine
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVTZ
|
# method : FCI,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Nitrosomethane
|
# Molecule : Nitrosomethane
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : exFCI,6-31+G(d)
|
# method : FCI,6-31+G(d)
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Nitrosomethane
|
# Molecule : Nitrosomethane
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVDZ
|
# method : FCI,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Nitrosomethane
|
# Molecule : Nitrosomethane
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : exFCI,aug-cc-pVDZ
|
# method : FCI,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Nitrosomethane
|
# Molecule : Nitrosomethane
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVTZ
|
# method : FCI,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Nitrosomethane
|
# Molecule : Nitrosomethane
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : exFCI,aug-cc-pVTZ
|
# method : FCI,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Nitroxyl
|
# Molecule : Nitroxyl
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : exFCI,6-31+G(d)
|
# method : FCI,6-31+G(d)
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Nitroxyl
|
# Molecule : Nitroxyl
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : exFCI,aug-cc-pVDZ
|
# method : FCI,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Nitroxyl
|
# Molecule : Nitroxyl
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : exFCI,aug-cc-pVQZ
|
# method : FCI,aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Nitroxyl
|
# Molecule : Nitroxyl
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : exFCI,aug-cc-pVTZ
|
# method : FCI,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Streptocyanine-C1
|
# Molecule : Streptocyanine-C1
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : exFCI,aug-cc-pVDZ
|
# method : FCI,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Streptocyanine-C1
|
# Molecule : Streptocyanine-C1
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : exFCI,aug-cc-pVTZ
|
# method : FCI,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Thioformaldehyde
|
# Molecule : Thioformaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVDZ
|
# method : FCI,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Thioformaldehyde
|
# Molecule : Thioformaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVTZ
|
# method : FCI,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Water
|
# Molecule : Water
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVDZ
|
# method : FCI,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Water
|
# Molecule : Water
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVQZ
|
# method : FCI,aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Water
|
# Molecule : Water
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVTZ
|
# method : FCI,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Acetylene
|
# Molecule : Acetylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVDZ
|
# method : FCI,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Acetylene
|
# Molecule : Acetylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVTZ
|
# method : FCI,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Diazomethane
|
# Molecule : Diazomethane
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVDZ
|
# method : FCI,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Diazomethane
|
# Molecule : Diazomethane
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVTZ
|
# method : FCI,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Formaldehyde
|
# Molecule : Formaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVDZ
|
# method : FCI,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Formaldehyde
|
# Molecule : Formaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVTZ
|
# method : FCI,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Ketene
|
# Molecule : Ketene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVDZ
|
# method : FCI,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Ketene
|
# Molecule : Ketene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVTZ
|
# method : FCI,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Nitrosomethane
|
# Molecule : Nitrosomethane
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVDZ
|
# method : FCI,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Nitrosomethane
|
# Molecule : Nitrosomethane
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVTZ
|
# method : FCI,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Thioformaldehyde
|
# Molecule : Thioformaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVDZ
|
# method : FCI,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Thioformaldehyde
|
# Molecule : Thioformaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code : MRCC
|
||||||
# method : exFCI,aug-cc-pVTZ
|
# method : FCI,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
Loading…
Reference in New Issue
Block a user