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Mickaël Véril 2020-09-09 13:39:41 +02:00
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2
docs/datafileBuilder.md
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@ -66,7 +66,7 @@ If the program crach of if the result is not correct please:
\newcommand{\CCSDTQP}{CCSDTQP}
\newcommand{\CI}{CI}
\newcommand{\sCI}{sCI}
\newcommand{\exCI}{exFCI}
\newcommand{\exCI}{FCI}
\newcommand{\FCI}{FCI}

24
docs/examples/double-tbe.tex
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@ -23,21 +23,21 @@
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 \\
Acrolein & $1\,^1A^\prime \ra 3\,^1A^\prime$ & FCI/6-31+G(d) & 8.00 & CC3/AVTZ & -0.13 & 7.87 \\
Benzene & $1\,^1A_{1g} \ra 1\,^1E_{2g}$ & FCI/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 \\
Butadiene & $1\,^1A_g \ra 2\,^1A_g$ & FCI/AVDZ & 6.51 & CC3/AVQZ & -0.01 & 6.50 \\
Carbon dimer & $1\,^1\Sigma_g^+ \ra 1\,^1\Delta_g$ & FCI/AVQZ & 2.06 & \cdash & \cdash & 2.06 \\
& $1\,^1\Sigma_g^+ \ra 2\,^1\Sigma_g^+$ & FCI/AVQZ & 2.40 & \cdash & \cdash & 2.40 \\
Carbon trimer & $1\,^1\Sigma_g^+ \ra 1\,^1\Delta_g$ & FCI/AVQZ & 5.23 & \cdash & \cdash & 5.23 \\
& $1\,^1\Sigma_g^+ \ra 2\,^1\Sigma_g^+$ & FCI/AVQZ & 5.86 & \cdash & \cdash & 5.86 \\
Ethylene & $1\,^1A_g \ra 2\,^1A_g$ & FCI/AVTZ & 12.92 & CC3/AVQZ & -0.36 & 12.56 \\
Formaldehyde & $1\,^1A_1 \ra 3\,^1A_1$ & FCI/AVTZ & 10.35 & CC3/AVQZ & -0.01 & 10.34 \\
Glyoxal & $1\,^1A_g \ra 2\,^1A_g$ & FCI/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 \\
Nitrosomethane & $1\,^1A^\prime \ra 2\,^1A^\prime$ & FCI/AVTZ & 4.76 & CC3/AVQZ & -0.02 & 4.74 \\
Nitroxyl & $1\,^1A^\prime \ra 2\,^1A^\prime$ & FCI/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 \\

26
docs/examples/double.tex
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@ -29,7 +29,7 @@
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$^a$ \\
& FCI & 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 & \\
@ -39,7 +39,7 @@
& & SC-NEVPT2 & 8.08 & 8.09 & 8.01 & 8.00 & \\
\\
Benzene & $1\,^1A_{1g} \ra 1\,^1E_{2g}$
& exFCI & 8.40(3) & & & & 8.41$^b$ \\
& FCI & 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\%) & & \\
@ -56,7 +56,7 @@
& & 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$^d$ \\
& FCI & 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 & \\
@ -65,7 +65,7 @@
& & 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$^g$ \\
& FCI & 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\%) & \\
@ -74,7 +74,7 @@
& & 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$^h$ \\
& FCI & 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 & & \\
@ -85,7 +85,7 @@
& & 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$^i$ \\
& FCI & 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 & & \\
@ -96,7 +96,7 @@
& & 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) & \\
& FCI & 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 & \\
@ -106,7 +106,7 @@
& & 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) & \\
& FCI & 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 & \\
@ -116,7 +116,7 @@
& & 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$^j$ \\
& FCI & 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 & & & \\
@ -129,7 +129,7 @@
& & 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$^c$ \\
& FCI & 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 & & & \\
@ -142,7 +142,7 @@
& & 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$^k$ \\
& FCI & 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\%) & \\
@ -159,7 +159,7 @@
& & 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$^l$ \\
& FCI & 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\%) & \\
@ -168,7 +168,7 @@
& & 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) & \\
& FCI & 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 & & & \\

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docs/examples/line.tex
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@ -10,7 +10,7 @@
\newcommand{\CCSDTQP}{CCSDTQP}
\newcommand{\CI}{CI}
\newcommand{\sCI}{sCI}
\newcommand{\exCI}{exFCI}
\newcommand{\exCI}{FCI}
\newcommand{\FCI}{FCI}
% basis

2
docs/examples/line2.tex
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@ -10,7 +10,7 @@
\newcommand{\CCSDTQP}{CCSDTQP}
\newcommand{\CI}{CI}
\newcommand{\sCI}{sCI}
\newcommand{\exCI}{exFCI}
\newcommand{\exCI}{FCI}
\newcommand{\FCI}{FCI}
% basis

2
docs/examples/other/FCI2-Si.tex
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@ -14,7 +14,7 @@
\newcommand{\CCSDTQ}{CCSDTQ}
\newcommand{\CI}{CI}
\newcommand{\sCI}{sCI}
\newcommand{\exCI}{exFCI}
\newcommand{\exCI}{FCI}
\newcommand{\FCI}{FCI}
\newcommand{\Pop}{6-31+G(d)}

2
docs/examples/other/FCI2-TBE.tex
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@ -15,7 +15,7 @@
\newcommand{\CCSDTQ}{CCSDTQ}
\newcommand{\CI}{CI}
\newcommand{\sCI}{sCI}
\newcommand{\exCI}{exFCI}
\newcommand{\exCI}{FCI}
\newcommand{\FCI}{FCI}
\newcommand{\Pop}{6-31+G(d)}

2
docs/examples/other/exotic-si1.tex
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@ -39,7 +39,7 @@
\begin{tabular}
& &{\Pop} & {\AVDZ} & {\AVTZ} & {\AVQZ} & {\AVQZ} & {\AVQZ} & {\ACVQZ}& {\AVPZ}\\
& &CC3(FC) & CC3(FC) & CC3(FC) & CC3(FC) & CC3(SC) & CC3(Full) & CC3(Full) & CC3(FC) \\
& &CC3 & CC3 & CC3 & CC3 & CC3(SC) & CC3(Full) & CC3(Full) & CC3 \\
Carbonylfluoride& $^1A_2$ &7.33 &7.34 &7.31 &7.31 & &7.29 &7.28 &7.31\\
& $^3A_2$ &7.03 &7.05 &7.03 &7.03 & &7.01 &7.00 &7.04\\
\ce{CCl2} & $^1B_1$ &2.71 &2.69 &2.61 &2.60 &2.59 &2.57 &2.57 &2.59\\

2
docs/examples/tbe.tex
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@ -10,7 +10,7 @@
\newcommand{\CCSDTQP}{CCSDTQP}
\newcommand{\CI}{CI}
\newcommand{\sCI}{sCI}
\newcommand{\exCI}{exFCI}
\newcommand{\exCI}{FCI}
\newcommand{\FCI}{FCI}
% basis

12
static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,12 +0,0 @@
# Molecule : Acetaldehyde
# Comment :
# code : Dalton
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final 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 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false
1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false

12
static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,12 +0,0 @@
# Molecule : Acetaldehyde
# Comment :
# code : Dalton
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final 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 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false
1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false

2
static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat → static/data/abs/acetaldehyde_CC3_aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Acetaldehyde
# Comment :
# code : Dalton
# method : CC3(FC),aug-cc-pVQZ
# method : CC3,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat → static/data/abs/acetaldehyde_FCI_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Acetaldehyde
# Comment :
# code : MRCC
# method : exFCI,aug-cc-pVDZ
# method : FCI,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat → static/data/abs/acetaldehyde_FCI_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Acetaldehyde
# Comment :
# code : MRCC
# method : exFCI,aug-cc-pVTZ
# method : FCI,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/acetaldehyde_TBE_CBS.dat → static/data/abs/acetaldehyde_TBE(Full)_CBS.dat
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@ -1,7 +1,7 @@
# Molecule : Acetaldehyde
# Comment :
# code : MRCC
# method : TBE,CBS
# method : TBE(Full),CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat → static/data/abs/acetaldehyde_TBE_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Acetaldehyde
# Comment :
# code : MRCC
# method : TBE(FC),aug-cc-pVTZ
# method : TBE,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

17
static/data/abs/acetone_CC3(FC)_6-31+G(d).dat
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@ -1,17 +0,0 @@
# Molecule : Acetone
# Comment :
# code : CFOUR
# method : CC3(FC),6-31+G(d)
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final 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 1 1 A_2 (n \rightarrow \pi^\star) 4.55 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.65 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.83 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.81 _ _ false
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.87 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.21 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.32 _ _ false

17
static/data/abs/acetone_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,17 +0,0 @@
# Molecule : Acetone
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final 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 1 1 A_2 (n \rightarrow \pi^\star) 4.50 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.31 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.37 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.39 _ _ false
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.56 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.16 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.31 _ _ false

17
static/data/abs/acetone_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,17 +0,0 @@
# Molecule : Acetone
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final 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 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.43 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.45 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.48 _ _ false
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.59 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.15 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.28 _ _ false

2
static/data/abs/acetone_CC3(FC)_aug-cc-pVQZ.dat → static/data/abs/acetone_CC3_aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Acetone
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVQZ
# method : CC3,aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/acetone_TBE_CBS.dat → static/data/abs/acetone_TBE(Full)_CBS.dat
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@ -1,7 +1,7 @@
# Molecule : Acetone
# Comment :
# code :
# method : TBE,CBS
# method : TBE(Full),CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/acetone_TBE(FC)_aug-cc-pVTZ.dat → static/data/abs/acetone_TBE_aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Acetone
# Comment :
# code :
# method : TBE(FC),aug-cc-pVTZ
# method : TBE,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

15
static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,15 +0,0 @@
# Molecule : Acetylene
# Comment :
# code : Dalton
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state 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 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.21 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.51 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.48 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.46 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.13 _ _ false

15
static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -1,15 +0,0 @@
# Molecule : Acetylene
# Comment :
# code : Dalton
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state 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 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.42 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.50 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.07 _ _ false

2
static/data/abs/acetylene_CC3(FC)_aug-cc-pVQZ.dat → static/data/abs/acetylene_CC3_aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Acetylene
# Comment :
# code : Dalton
# method : CC3(FC),aug-cc-pVQZ
# method : CC3,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat → static/data/abs/acetylene_CC3_d-aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Acetylene
# Comment :
# code : Dalton
# method : CC3(FC),d-aug-cc-pVQZ
# method : CC3,d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat → static/data/abs/acetylene_FCI_aug-cc-pVDZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Acetylene
# Comment :
# code : MRCC
# method : exFCI,aug-cc-pVDZ
# method : FCI,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat → static/data/abs/acetylene_FCI_aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Acetylene
# Comment :
# code : MRCC
# method : exFCI,aug-cc-pVTZ
# method : FCI,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/acetylene_TBE_CBS.dat → static/data/abs/acetylene_TBE(Full)_CBS.dat
View File

@ -1,7 +1,7 @@
# Molecule : Acetylene
# Comment :
# code : MRCC
# method : TBE,CBS
# method : TBE(Full),CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/acetylene_TBE(FC)_aug-cc-pVTZ.dat → static/data/abs/acetylene_TBE_aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Acetylene
# Comment :
# code : MRCC
# method : TBE(FC),aug-cc-pVTZ
# method : TBE,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

18
static/data/abs/acrolein_CC3(FC)_6-31+G(d).dat
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@ -1,18 +0,0 @@
# Molecule : Acrolein
# Comment :
# code : CFOUR
# method : CC3(FC),6-31+G(d)
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final 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 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false
1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.83 _ _ false
1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.94 _ _ false
1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s) 7.22 _ _ false
1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.55 _ _ false
1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false
1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.25 _ _ false
1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.81 _ _ false

18
static/data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -1,18 +0,0 @@
# Molecule : Acrolein
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final 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 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.77 _ _ false
1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.67 _ _ false
1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.75 _ _ false
1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s) 6.99 _ _ false
1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false
1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false
1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.22 _ _ false
1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.60 _ _ false

18
static/data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -1,18 +0,0 @@
# Molecule : Acrolein
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final 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 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.74 _ _ false
1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.65 _ _ false
1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.75 _ _ false
1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s) 7.07 _ _ false
1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false
1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false
1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.19 _ _ false
1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.61 _ _ false

2
static/data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat → static/data/abs/acrolein_CC3_aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Acrolein
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVQZ
# method : CC3,aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/acrolein_exFCI_6-31+G(d)_double.dat → static/data/abs/acrolein_FCI_6-31+G(d)_double.dat
View File

@ -1,7 +1,7 @@
# Molecule : Acrolein
# Comment :
# code :
# method : exFCI,6-31+G(d)
# method : FCI,6-31+G(d)
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205

2
static/data/abs/acrolein_TBE_CBS.dat → static/data/abs/acrolein_TBE(Full)_CBS.dat
View File

@ -1,7 +1,7 @@
# Molecule : Acrolein
# Comment :
# code :
# method : TBE,CBS
# method : TBE(Full),CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/acrolein_TBE(FC)_aug-cc-pVTZ.dat → static/data/abs/acrolein_TBE_aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Acrolein
# Comment :
# code :
# method : TBE(FC),aug-cc-pVTZ
# method : TBE,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/allyl_TBE(FC)_aug-cc-pVTZ.dat → static/data/abs/allyl_TBE_aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Allyl
# Comment :
# code :
# method : TBE(FC),aug-cc-pVTZ
# method : TBE,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227

15
static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -1,15 +0,0 @@
# Molecule : Ammonia
# Comment :
# code : Dalton
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final 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 1 1 A_2 (n \rightarrow 3s) 6.46 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 8.06 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.66 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow 4s) 10.40 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.18 _ _ false

15
static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat
View File

@ -1,15 +0,0 @@
# Molecule : Ammonia
# Comment :
# code : Dalton
# method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final 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 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 8.18 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.11 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.77 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.33 _ _ false

15
static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -1,15 +0,0 @@
# Molecule : Ammonia
# Comment :
# code : Dalton
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final 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 1 1 A_2 (n \rightarrow 3s) 6.57 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 8.15 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.32 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.95 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.29 _ _ false

2
static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat → static/data/abs/ammonia_CC3_d-aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Ammonia
# Comment :
# code : Dalton
# method : CC3(FC),d-aug-cc-pVQZ
# method : CC3,d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat → static/data/abs/ammonia_CC3_d-aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Ammonia
# Comment :
# code : Dalton
# method : CC3(FC),d-aug-cc-pVTZ
# method : CC3,d-aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat → static/data/abs/ammonia_CC3_t-aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Ammonia
# Comment :
# code : Dalton
# method : CC3(FC),t-aug-cc-pVQZ
# method : CC3,t-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat → static/data/abs/ammonia_FCI_aug-cc-pVDZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Ammonia
# Comment :
# code : MRCC
# method : exFCI,aug-cc-pVDZ
# method : FCI,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/ammonia_exFCI_aug-cc-pVQZ.dat → static/data/abs/ammonia_FCI_aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Ammonia
# Comment :
# code : MRCC
# method : exFCI,aug-cc-pVQZ
# method : FCI,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/ammonia_exFCI_aug-cc-pVTZ.dat → static/data/abs/ammonia_FCI_aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Ammonia
# Comment :
# code : MRCC
# method : exFCI,aug-cc-pVTZ
# method : FCI,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/ammonia_TBE_CBS.dat → static/data/abs/ammonia_TBE(Full)_CBS.dat
View File

@ -1,7 +1,7 @@
# Molecule : Ammonia
# Comment :
# code : MRCC
# method : TBE,CBS
# method : TBE(Full),CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/ammonia_TBE(FC)_aug-cc-pVTZ.dat → static/data/abs/ammonia_TBE_aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Ammonia
# Comment :
# code : MRCC
# method : TBE(FC),aug-cc-pVTZ
# method : TBE,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/bef_TBE(FC)_aug-cc-pVTZ.dat → static/data/abs/bef_TBE_aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : \ce{BeF}
# Comment :
# code :
# method : TBE(FC),aug-cc-pVTZ
# method : TBE,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227

2
static/data/abs/beh_TBE(FC)_aug-cc-pVTZ.dat → static/data/abs/beh_TBE_aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : \ce{BeH}
# Comment :
# code :
# method : TBE(FC),aug-cc-pVTZ
# method : TBE,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227

18
static/data/abs/benzene_CC3(FC)_6-31+G(d).dat
View File

@ -1,18 +0,0 @@
# Molecule : Benzene
# Comment :
# code : CFOUR
# method : CC3(FC),6-31+G(d)
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final 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 B_{2u} (\pi \rightarrow \pi^\star) 5.13 _ _ false
1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.68 _ _ false
1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.75 _ _ false
1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.24 _ _ false
1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.34 _ _ false
1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.18 _ _ false
1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.95 _ _ false
1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 6.06 _ _ false

18
static/data/abs/benzene_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -1,18 +0,0 @@
# Molecule : Benzene
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final 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 B_{2u} (\pi \rightarrow \pi^\star) 5.11 _ _ false
1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.50 _ _ false
1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.46 _ _ false
1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.02 _ _ false
1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.09 _ _ false
1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.19 _ _ false
1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.89 _ _ false
1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.86 _ _ false

18
static/data/abs/benzene_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -1,18 +0,0 @@
# Molecule : Benzene
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final 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 B_{2u} (\pi \rightarrow \pi^\star) 5.09 _ _ false
1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.44 _ _ false
1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.52 _ _ false
1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.08 _ _ false
1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.15 _ _ false
1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.18 _ _ false
1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.86 _ _ false
1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.81 _ _ false

2
static/data/abs/benzene_CC3(FC)_aug-cc-pVQZ.dat → static/data/abs/benzene_CC3_aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Benzene
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVQZ
# method : CC3,aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/benzene_exFCI_6-31+G(d)_double.dat → static/data/abs/benzene_FCI_6-31+G(d)_double.dat
View File

@ -1,7 +1,7 @@
# Molecule : Benzene
# Comment :
# code :
# method : exFCI,6-31+G(d)
# method : FCI,6-31+G(d)
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205

2
static/data/abs/benzene_TBE_CBS.dat → static/data/abs/benzene_TBE(Full)_CBS.dat
View File

@ -1,7 +1,7 @@
# Molecule : Benzene
# Comment :
# code :
# method : TBE,CBS
# method : TBE(Full),CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/benzene_TBE(FC)_aug-cc-pVTZ.dat → static/data/abs/benzene_TBE_aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Benzene
# Comment :
# code :
# method : TBE(FC),aug-cc-pVTZ
# method : TBE,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/beryllium_exFCI_6-31+G(d)_double.dat → static/data/abs/beryllium_FCI_6-31+G(d)_double.dat
View File

@ -1,7 +1,7 @@
# Molecule : Beryllium
# Comment :
# code :
# method : exFCI,6-31+G(d)
# method : FCI,6-31+G(d)
# geom :
# DOI : 10.1021/acs.jctc.8b01205

2
static/data/abs/beryllium_exFCI_aug-cc-pVDZ_double.dat → static/data/abs/beryllium_FCI_aug-cc-pVDZ_double.dat
View File

@ -1,7 +1,7 @@
# Molecule : Beryllium
# Comment :
# code :
# method : exFCI,aug-cc-pVDZ
# method : FCI,aug-cc-pVDZ
# geom :
# DOI : 10.1021/acs.jctc.8b01205

2
static/data/abs/beryllium_exFCI_aug-cc-pVQZ_double.dat → static/data/abs/beryllium_FCI_aug-cc-pVQZ_double.dat
View File

@ -1,7 +1,7 @@
# Molecule : Beryllium
# Comment :
# code :
# method : exFCI,aug-cc-pVQZ
# method : FCI,aug-cc-pVQZ
# geom :
# DOI : 10.1021/acs.jctc.8b01205

2
static/data/abs/beryllium_exFCI_aug-cc-pVTZ_double.dat → static/data/abs/beryllium_FCI_aug-cc-pVTZ_double.dat
View File

@ -1,7 +1,7 @@
# Molecule : Beryllium
# Comment :
# code :
# method : exFCI,aug-cc-pVTZ
# method : FCI,aug-cc-pVTZ
# geom :
# DOI : 10.1021/acs.jctc.8b01205

2
static/data/abs/bh2_TBE(FC)_aug-cc-pVTZ.dat → static/data/abs/bh2_TBE_aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : \ce{BH2}
# Comment :
# code :
# method : TBE(FC),aug-cc-pVTZ
# method : TBE,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227

19
static/data/abs/butadiene_CC3(FC)_6-31+G(d).dat
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@ -1,19 +0,0 @@
# Molecule : Butadiene
# Comment :
# code : CFOUR
# method : CC3(FC),6-31+G(d)
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final 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 1 1 B_u (\pi \rightarrow \pi^\star) 6.41 _ _ false
1 1 A_g 1 1 B_g (\pi \rightarrow 3s) 6.53 _ _ false
1 1 A_g 2 1 A_g (\pi \rightarrow \pi^\star) 6.73 _ _ false
1 1 A_g 1 1 A_u (\pi \rightarrow 3p) 6.87 _ _ false
1 1 A_g 2 1 A_u (\pi \rightarrow 3p) 6.93 _ _ false
1 1 A_g 2 1 B_u (\pi \rightarrow 3p) 7.98 _ _ false
1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 3.35 _ _ false
1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 5.22 _ _ false
1 1 A_g 1 3 B_g (\pi \rightarrow 3s) 6.46 _ _ false

19
static/data/abs/butadiene_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -1,19 +0,0 @@
# Molecule : Butadiene
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final 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 1 1 B_u (\pi \rightarrow \pi^\star) 6.25 _ _ false
1 1 A_g 1 1 B_g (\pi \rightarrow 3s) 6.26 _ _ false
1 1 A_g 2 1 A_g (\pi \rightarrow \pi^\star) 6.68 _ _ false
1 1 A_g 1 1 A_u (\pi \rightarrow 3p) 6.57 _ _ false
1 1 A_g 2 1 A_u (\pi \rightarrow 3p) 6.73 _ _ false
1 1 A_g 2 1 B_u (\pi \rightarrow 3p) 7.86 _ _ false
1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false
1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false
1 1 A_g 1 3 B_g (\pi \rightarrow 3s) 6.20 _ _ false

19
static/data/abs/butadiene_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -1,19 +0,0 @@
# Molecule : Butadiene
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final 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 1 1 B_u (\pi \rightarrow \pi^\star) 6.22 _ _ false
1 1 A_g 1 1 B_g (\pi \rightarrow 3s) 6.33 _ _ false
1 1 A_g 2 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false
1 1 A_g 1 1 A_u (\pi \rightarrow 3p) 6.64 _ _ false
1 1 A_g 2 1 A_u (\pi \rightarrow 3p) 6.80 _ _ false
1 1 A_g 2 1 B_u (\pi \rightarrow 3p) 7.68 _ _ false
1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false
1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 5.20 _ _ false
1 1 A_g 1 3 B_g (\pi \rightarrow 3s) 6.28 _ _ false

2
static/data/abs/butadiene_CC3(FC)_aug-cc-pVQZ.dat → static/data/abs/butadiene_CC3_aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Butadiene
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVQZ
# method : CC3,aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/butadiene_CC3(FC)_d-aug-cc-pVQZ.dat → static/data/abs/butadiene_CC3_d-aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Butadiene
# Comment :
# code : CFOUR
# method : CC3(FC),d-aug-cc-pVQZ
# method : CC3,d-aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/butadiene_exFCI_6-31+G(d)_double.dat → static/data/abs/butadiene_FCI_6-31+G(d)_double.dat
View File

@ -1,7 +1,7 @@
# Molecule : Butadiene
# Comment :
# code :
# method : exFCI,6-31+G(d)
# method : FCI,6-31+G(d)
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205

2
static/data/abs/butadiene_exFCI_aug-cc-pVDZ_double.dat → static/data/abs/butadiene_FCI_aug-cc-pVDZ_double.dat
View File

@ -1,7 +1,7 @@
# Molecule : Butadiene
# Comment :
# code :
# method : exFCI,aug-cc-pVDZ
# method : FCI,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205

2
static/data/abs/butadiene_TBE_CBS.dat → static/data/abs/butadiene_TBE(Full)_CBS.dat
View File

@ -1,7 +1,7 @@
# Molecule : Butadiene
# Comment :
# code :
# method : TBE,CBS
# method : TBE(Full),CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/butadiene_TBE(FC)_aug-cc-pVTZ.dat → static/data/abs/butadiene_TBE_aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Butadiene
# Comment :
# code :
# method : TBE(FC),aug-cc-pVTZ
# method : TBE,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/carbon_dimer_exFCI_6-31+G(d)_double.dat → static/data/abs/carbon_dimer_FCI_6-31+G(d)_double.dat
View File

@ -1,7 +1,7 @@
# Molecule : Carbon dimer
# Comment :
# code :
# method : exFCI,6-31+G(d)
# method : FCI,6-31+G(d)
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205

2
static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ_double.dat → static/data/abs/carbon_dimer_FCI_aug-cc-pVDZ_double.dat
View File

@ -1,7 +1,7 @@
# Molecule : Carbon dimer
# Comment :
# code :
# method : exFCI,aug-cc-pVDZ
# method : FCI,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205

2
static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ_double.dat → static/data/abs/carbon_dimer_FCI_aug-cc-pVQZ_double.dat
View File

@ -1,7 +1,7 @@
# Molecule : Carbon dimer
# Comment :
# code :
# method : exFCI,aug-cc-pVQZ
# method : FCI,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205

2
static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ_double.dat → static/data/abs/carbon_dimer_FCI_aug-cc-pVTZ_double.dat
View File

@ -1,7 +1,7 @@
# Molecule : Carbon dimer
# Comment :
# code :
# method : exFCI,aug-cc-pVTZ
# method : FCI,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205

21
static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -1,21 +0,0 @@
# Molecule : Carbon monoxide
# Comment :
# code : Dalton
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state 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^+ 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.57 _ _ false
1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 10.12 _ _ false
1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.23 _ _ false
1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false
1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.48 _ _ false
1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.74 _ _ false
1 1 \Sigma^+ 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.31 _ _ false
1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.45 _ _ false
1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.37 _ _ false
1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.89 _ _ false
1 1 \Sigma^+ 2 3 \Sigma^- (\mathrm{R}) 10.39 _ _ false

21
static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat
View File

@ -1,21 +0,0 @@
# Molecule : Carbon monoxide
# Comment :
# code : Dalton
# method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state 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^+ 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.47 _ _ false
1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.99 _ _ false
1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.12 _ _ false
1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.90 _ _ false
1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.46 _ _ false
1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.63 _ _ false
1 1 \Sigma^+ 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.30 _ _ false
1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false
1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31 _ _ false
1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.82 _ _ false
1 1 \Sigma^+ 2 3 \Sigma^- (\mathrm{R}) 10.44 _ _ false

21
static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -1,21 +0,0 @@
# Molecule : Carbon monoxide
# Comment :
# code : Dalton
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state 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^+ 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.49 _ _ false
1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.99 _ _ false
1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.12 _ _ false
1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false
1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.49 _ _ false
1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.69 _ _ false
1 1 \Sigma^+ 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.30 _ _ false
1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.45 _ _ false
1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false
1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.82 _ _ false
1 1 \Sigma^+ 2 3 \Sigma^- (\mathrm{R}) 10.45 _ _ false

2
static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat → static/data/abs/carbon_monoxide_CC3_d-aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Carbon monoxide
# Comment :
# code : Dalton
# method : CC3(FC),d-aug-cc-pVQZ
# method : CC3,d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat → static/data/abs/carbon_monoxide_CC3_t-aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Carbon monoxide
# Comment :
# code : Dalton
# method : CC3(FC),t-aug-cc-pVQZ
# method : CC3,t-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat → static/data/abs/carbon_monoxide_FCI_aug-cc-pVDZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Carbon monoxide
# Comment :
# code : MRCC
# method : exFCI,aug-cc-pVDZ
# method : FCI,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat → static/data/abs/carbon_monoxide_FCI_aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Carbon monoxide
# Comment :
# code : MRCC
# method : exFCI,aug-cc-pVQZ
# method : FCI,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat → static/data/abs/carbon_monoxide_FCI_aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Carbon monoxide
# Comment :
# code : MRCC
# method : exFCI,aug-cc-pVTZ
# method : FCI,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/carbon_monoxide_TBE_CBS.dat → static/data/abs/carbon_monoxide_TBE(Full)_CBS.dat
View File

@ -1,7 +1,7 @@
# Molecule : Carbon monoxide
# Comment :
# code : MRCC
# method : TBE,CBS
# method : TBE(Full),CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat → static/data/abs/carbon_monoxide_TBE_aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Carbon monoxide
# Comment :
# code : MRCC
# method : TBE(FC),aug-cc-pVTZ
# method : TBE,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/carbon_trimer_exFCI_6-31+G(d)_double.dat → static/data/abs/carbon_trimer_FCI_6-31+G(d)_double.dat
View File

@ -1,7 +1,7 @@
# Molecule : Carbon trimer
# Comment :
# code :
# method : exFCI,6-31+G(d)
# method : FCI,6-31+G(d)
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205

2
static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ_double.dat → static/data/abs/carbon_trimer_FCI_aug-cc-pVDZ_double.dat
View File

@ -1,7 +1,7 @@
# Molecule : Carbon trimer
# Comment :
# code :
# method : exFCI,aug-cc-pVDZ
# method : FCI,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205

2
static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ_double.dat → static/data/abs/carbon_trimer_FCI_aug-cc-pVQZ_double.dat
View File

@ -1,7 +1,7 @@
# Molecule : Carbon trimer
# Comment :
# code :
# method : exFCI,aug-cc-pVQZ
# method : FCI,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205

2
static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ_double.dat → static/data/abs/carbon_trimer_FCI_aug-cc-pVTZ_double.dat
View File

@ -1,7 +1,7 @@
# Molecule : Carbon trimer
# Comment :
# code :
# method : exFCI,aug-cc-pVTZ
# method : FCI,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205

12
static/data/abs/carbonylfluoride_CC3(FC)_6-31+G(d).dat
View File

@ -1,12 +0,0 @@
# Molecule : Carbonylfluoride
# Comment :
# code :
# method : CC3(FC),6-31+G(d)
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227
# Initial state Final 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 1 1 A_2 _ 7.33 _ _ false
1 1 A_1 1 3 A_2 _ 7.03 _ _ false

12
static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -1,12 +0,0 @@
# Molecule : Carbonylfluoride
# Comment :
# code :
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227
# Initial state Final 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 1 1 A_2 _ 7.34 _ _ false
1 1 A_1 1 3 A_2 _ 7.05 _ _ false

12
static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVQZ.dat
View File

@ -1,12 +0,0 @@
# Molecule : Carbonylfluoride
# Comment :
# code :
# method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227
# Initial state Final 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 1 1 A_2 _ 7.31 _ _ false
1 1 A_1 1 3 A_2 _ 7.03 _ _ false

2
static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pV5Z.dat → static/data/abs/carbonylfluoride_CC3_aug-cc-pV5Z.dat
View File

@ -1,7 +1,7 @@
# Molecule : Carbonylfluoride
# Comment :
# code :
# method : CC3(FC),aug-cc-pV5Z
# method : CC3,aug-cc-pV5Z
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227

2
static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVTZ.dat → static/data/abs/carbonylfluoride_CC3_aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Carbonylfluoride
# Comment :
# code :
# method : CC3(FC),aug-cc-pVTZ
# method : CC3,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227

2
static/data/abs/carbonylfluoride_TBE_CBS.dat → static/data/abs/carbonylfluoride_TBE(Full)_CBS.dat
View File

@ -1,7 +1,7 @@
# Molecule : Carbonylfluoride
# Comment :
# code :
# method : TBE,CBS
# method : TBE(Full),CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227

2
static/data/abs/carbonylfluoride_TBE(FC)_aug-cc-pVTZ.dat → static/data/abs/carbonylfluoride_TBE_aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Carbonylfluoride
# Comment :
# code :
# method : TBE(FC),aug-cc-pVTZ
# method : TBE,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227

14
static/data/abs/ccl2_CC3(FC)_6-31+G(d).dat
View File

@ -1,14 +0,0 @@
# Molecule : \ce{CCl2}
# Comment :
# code :
# method : CC3(FC),6-31+G(d)
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227
# Initial state Final 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 1 1 B_1 _ 2.71 _ _ false
1 1 A_1 1 1 A_2 _ 4.46 _ _ false
1 1 A_1 1 3 B_1 _ 1.10 _ _ false
1 1 A_1 1 3 A_2 _ 4.41 _ _ false

14
static/data/abs/ccl2_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,14 +0,0 @@
# Molecule : \ce{CCl2}
# Comment :
# code :
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227
# Initial state Final 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 1 1 B_1 _ 2.69 _ _ false
1 1 A_1 1 1 A_2 _ 4.40 _ _ false
1 1 A_1 1 3 B_1 _ 1.20 _ _ false
1 1 A_1 1 3 A_2 _ 4.34 _ _ false

14
static/data/abs/ccl2_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,14 +0,0 @@
# Molecule : \ce{CCl2}
# Comment :
# code :
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227
# Initial state Final 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 1 1 B_1 _ 2.61 _ _ false
1 1 A_1 1 1 A_2 _ 4.35 _ _ false
1 1 A_1 1 3 B_1 _ 1.20 _ _ false
1 1 A_1 1 3 A_2 _ 4.28 _ _ false

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