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Change exFCI to FCI

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This commit is contained in:
Mickaël Véril 2020-09-09 10:00:19 +02:00
parent 7435bb1803
commit 802e839829
93 changed files with 116 additions and 116 deletions
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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

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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/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

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

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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/acetylene_exFCI_aug-cc-pVDZ.dat → static/data/abs/acetylene_FCI_aug-cc-pVDZ.dat
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@ -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

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static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat → static/data/abs/acetylene_FCI_aug-cc-pVTZ.dat
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@ -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/acrolein_exFCI_6-31+G(d)_double.dat → static/data/abs/acrolein_FCI_6-31+G(d)_double.dat
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@ -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

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static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat → static/data/abs/ammonia_FCI_aug-cc-pVDZ.dat
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@ -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

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static/data/abs/ammonia_exFCI_aug-cc-pVQZ.dat → static/data/abs/ammonia_FCI_aug-cc-pVQZ.dat
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@ -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
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@ -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/benzene_exFCI_6-31+G(d)_double.dat → static/data/abs/benzene_FCI_6-31+G(d)_double.dat
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@ -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/beryllium_exFCI_6-31+G(d)_double.dat → static/data/abs/beryllium_FCI_6-31+G(d)_double.dat
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@ -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
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@ -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

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static/data/abs/beryllium_exFCI_aug-cc-pVQZ_double.dat → static/data/abs/beryllium_FCI_aug-cc-pVQZ_double.dat
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@ -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
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@ -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

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static/data/abs/butadiene_exFCI_6-31+G(d)_double.dat → static/data/abs/butadiene_FCI_6-31+G(d)_double.dat
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@ -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
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@ -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/carbon_dimer_exFCI_6-31+G(d)_double.dat → static/data/abs/carbon_dimer_FCI_6-31+G(d)_double.dat
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@ -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
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@ -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
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@ -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
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@ -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

2
static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat → static/data/abs/carbon_monoxide_FCI_aug-cc-pVDZ.dat
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@ -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
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@ -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
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@ -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_trimer_exFCI_6-31+G(d)_double.dat → static/data/abs/carbon_trimer_FCI_6-31+G(d)_double.dat
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@ -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
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@ -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
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@ -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
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@ -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

2
static/data/abs/cyclopropene_exFCI_aug-cc-pVDZ.dat → static/data/abs/cyclopropene_FCI_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Cyclopropene
# 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/cyclopropene_exFCI_aug-cc-pVTZ.dat → static/data/abs/cyclopropene_FCI_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Cyclopropene
# 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/diazomethane_exFCI_aug-cc-pVDZ.dat → static/data/abs/diazomethane_FCI_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Diazomethane
# 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/diazomethane_exFCI_aug-cc-pVTZ.dat → static/data/abs/diazomethane_FCI_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Diazomethane
# 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/dinitrogen_exFCI_aug-cc-pVDZ.dat → static/data/abs/dinitrogen_FCI_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Dinitrogen
# 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/dinitrogen_exFCI_aug-cc-pVQZ.dat → static/data/abs/dinitrogen_FCI_aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Dinitrogen
# 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/dinitrogen_exFCI_aug-cc-pVTZ.dat → static/data/abs/dinitrogen_FCI_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Dinitrogen
# 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/ethylene_exFCI_6-31+G(d)_double.dat → static/data/abs/ethylene_FCI_6-31+G(d)_double.dat
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@ -1,7 +1,7 @@
# Molecule : Ethylene
# 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/ethylene_exFCI_aug-cc-pVDZ.dat → static/data/abs/ethylene_FCI_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Ethylene
# 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/ethylene_exFCI_aug-cc-pVDZ_double.dat → static/data/abs/ethylene_FCI_aug-cc-pVDZ_double.dat
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@ -1,7 +1,7 @@
# Molecule : Ethylene
# 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/ethylene_exFCI_aug-cc-pVTZ.dat → static/data/abs/ethylene_FCI_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Ethylene
# 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/ethylene_exFCI_aug-cc-pVTZ_double.dat → static/data/abs/ethylene_FCI_aug-cc-pVTZ_double.dat
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@ -1,7 +1,7 @@
# Molecule : Ethylene
# Comment :
# code :
# method : exFCI,aug-cc-pVTZ
# method : FCI,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205

2
static/data/abs/formaldehyde_exFCI_6-31+G(d)_double.dat → static/data/abs/formaldehyde_FCI_6-31+G(d)_double.dat
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@ -1,7 +1,7 @@
# Molecule : Formaldehyde
# 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/formaldehyde_exFCI_aug-cc-pVDZ.dat → static/data/abs/formaldehyde_FCI_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Formaldehyde
# 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/formaldehyde_exFCI_aug-cc-pVDZ_double.dat → static/data/abs/formaldehyde_FCI_aug-cc-pVDZ_double.dat
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@ -1,7 +1,7 @@
# Molecule : Formaldehyde
# 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/formaldehyde_exFCI_aug-cc-pVTZ.dat → static/data/abs/formaldehyde_FCI_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Formaldehyde
# 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/formaldehyde_exFCI_aug-cc-pVTZ_double.dat → static/data/abs/formaldehyde_FCI_aug-cc-pVTZ_double.dat
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@ -1,7 +1,7 @@
# Molecule : Formaldehyde
# Comment :
# code :
# method : exFCI,aug-cc-pVTZ
# method : FCI,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205

2
static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat → static/data/abs/formamide_FCI_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Formamide
# 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/formamide_exFCI_aug-cc-pVTZ.dat → static/data/abs/formamide_FCI_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Formamide
# 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/glyoxal_exFCI_6-31+G(d)_double.dat → static/data/abs/glyoxal_FCI_6-31+G(d)_double.dat
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@ -1,7 +1,7 @@
# Molecule : Glyoxal
# 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/glyoxal_exFCI_aug-cc-pVDZ_double.dat → static/data/abs/glyoxal_FCI_aug-cc-pVDZ_double.dat
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@ -1,7 +1,7 @@
# Molecule : Glyoxal
# 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/hydrogen_chloride_exFCI_aug-cc-pVDZ.dat → static/data/abs/hydrogen_chloride_FCI_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Hydrogen chloride
# Comment :
# code :
# 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/hydrogen_chloride_exFCI_aug-cc-pVQZ.dat → static/data/abs/hydrogen_chloride_FCI_aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Hydrogen chloride
# Comment :
# code :
# 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/hydrogen_chloride_exFCI_aug-cc-pVTZ.dat → static/data/abs/hydrogen_chloride_FCI_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Hydrogen chloride
# Comment :
# code :
# 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/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat → static/data/abs/hydrogen_sulfide_FCI_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Hydrogen sulfide
# 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/hydrogen_sulfide_exFCI_aug-cc-pVQZ.dat → static/data/abs/hydrogen_sulfide_FCI_aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Hydrogen sulfide
# 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/hydrogen_sulfide_exFCI_aug-cc-pVTZ.dat → static/data/abs/hydrogen_sulfide_FCI_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Hydrogen sulfide
# 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/ketene_exFCI_aug-cc-pVDZ.dat → static/data/abs/ketene_FCI_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Ketene
# 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/ketene_exFCI_aug-cc-pVTZ.dat → static/data/abs/ketene_FCI_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Ketene
# 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/methanimine_exFCI_aug-cc-pVDZ.dat → static/data/abs/methanimine_FCI_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Methanimine
# 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/methanimine_exFCI_aug-cc-pVTZ.dat → static/data/abs/methanimine_FCI_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Methanimine
# 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/nitrosomethane_exFCI_6-31+G(d)_double.dat → static/data/abs/nitrosomethane_FCI_6-31+G(d)_double.dat
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@ -1,7 +1,7 @@
# Molecule : Nitrosomethane
# 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/nitrosomethane_exFCI_aug-cc-pVDZ.dat → static/data/abs/nitrosomethane_FCI_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Nitrosomethane
# 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/nitrosomethane_exFCI_aug-cc-pVDZ_double.dat → static/data/abs/nitrosomethane_FCI_aug-cc-pVDZ_double.dat
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@ -1,7 +1,7 @@
# Molecule : Nitrosomethane
# 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/nitrosomethane_exFCI_aug-cc-pVTZ.dat → static/data/abs/nitrosomethane_FCI_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Nitrosomethane
# 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/nitrosomethane_exFCI_aug-cc-pVTZ_double.dat → static/data/abs/nitrosomethane_FCI_aug-cc-pVTZ_double.dat
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@ -1,7 +1,7 @@
# Molecule : Nitrosomethane
# Comment :
# code :
# method : exFCI,aug-cc-pVTZ
# method : FCI,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205

2
static/data/abs/nitroxyl_exFCI_6-31+G(d)_double.dat → static/data/abs/nitroxyl_FCI_6-31+G(d)_double.dat
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@ -1,7 +1,7 @@
# Molecule : Nitroxyl
# 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/nitroxyl_exFCI_aug-cc-pVDZ_double.dat → static/data/abs/nitroxyl_FCI_aug-cc-pVDZ_double.dat
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@ -1,7 +1,7 @@
# Molecule : Nitroxyl
# 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/nitroxyl_exFCI_aug-cc-pVQZ_double.dat → static/data/abs/nitroxyl_FCI_aug-cc-pVQZ_double.dat
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@ -1,7 +1,7 @@
# Molecule : Nitroxyl
# 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/nitroxyl_exFCI_aug-cc-pVTZ_double.dat → static/data/abs/nitroxyl_FCI_aug-cc-pVTZ_double.dat
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@ -1,7 +1,7 @@
# Molecule : Nitroxyl
# Comment :
# code :
# method : exFCI,aug-cc-pVTZ
# method : FCI,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205

2
static/data/abs/streptocyanine-c1_exFCI_aug-cc-pVDZ.dat → static/data/abs/streptocyanine-c1_FCI_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Streptocyanine-C1
# Comment :
# code :
# 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/streptocyanine-c1_exFCI_aug-cc-pVTZ.dat → static/data/abs/streptocyanine-c1_FCI_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Streptocyanine-C1
# Comment :
# code :
# 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/thioformaldehyde_exFCI_aug-cc-pVDZ.dat → static/data/abs/thioformaldehyde_FCI_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Thioformaldehyde
# 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/thioformaldehyde_exFCI_aug-cc-pVTZ.dat → static/data/abs/thioformaldehyde_FCI_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Thioformaldehyde
# 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/water_exFCI_aug-cc-pVDZ.dat → static/data/abs/water_FCI_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Water
# 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/water_exFCI_aug-cc-pVQZ.dat → static/data/abs/water_FCI_aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Water
# 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/water_exFCI_aug-cc-pVTZ.dat → static/data/abs/water_FCI_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Water
# 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/fluo/acetylene_exFCI_aug-cc-pVDZ.dat → static/data/fluo/acetylene_FCI_aug-cc-pVDZ.dat
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@ -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/fluo/acetylene_exFCI_aug-cc-pVTZ.dat → static/data/fluo/acetylene_FCI_aug-cc-pVTZ.dat
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@ -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/fluo/diazomethane_exFCI_aug-cc-pVDZ.dat → static/data/fluo/diazomethane_FCI_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Diazomethane
# 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/fluo/diazomethane_exFCI_aug-cc-pVTZ.dat → static/data/fluo/diazomethane_FCI_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Diazomethane
# 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/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat → static/data/fluo/formaldehyde_FCI_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Formaldehyde
# 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/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat → static/data/fluo/formaldehyde_FCI_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Formaldehyde
# 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/fluo/ketene_exFCI_aug-cc-pVDZ.dat → static/data/fluo/ketene_FCI_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Ketene
# 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/fluo/ketene_exFCI_aug-cc-pVTZ.dat → static/data/fluo/ketene_FCI_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Ketene
# 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/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat → static/data/fluo/nitrosomethane_FCI_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Nitrosomethane
# 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/fluo/nitrosomethane_exFCI_aug-cc-pVTZ.dat → static/data/fluo/nitrosomethane_FCI_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Nitrosomethane
# 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/fluo/thioformaldehyde_exFCI_aug-cc-pVDZ.dat → static/data/fluo/thioformaldehyde_FCI_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Thioformaldehyde
# 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/fluo/thioformaldehyde_exFCI_aug-cc-pVTZ.dat → static/data/fluo/thioformaldehyde_FCI_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Thioformaldehyde
# Comment :
# code : MRCC
# method : exFCI,aug-cc-pVTZ
# method : FCI,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406