diff --git a/docs/datafileBuilder.md b/docs/datafileBuilder.md index 6dd96650..c29d818f 100644 --- a/docs/datafileBuilder.md +++ b/docs/datafileBuilder.md @@ -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} diff --git a/docs/examples/double-tbe.tex b/docs/examples/double-tbe.tex index 2a7a13fb..692ff98e 100644 --- a/docs/examples/double-tbe.tex +++ b/docs/examples/double-tbe.tex @@ -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 \\ diff --git a/docs/examples/double.tex b/docs/examples/double.tex index f89dba0c..64dd60c1 100644 --- a/docs/examples/double.tex +++ b/docs/examples/double.tex @@ -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 & & & \\ diff --git a/docs/examples/line.tex b/docs/examples/line.tex index 0d5f0eff..15e5d378 100644 --- a/docs/examples/line.tex +++ b/docs/examples/line.tex @@ -10,7 +10,7 @@ \newcommand{\CCSDTQP}{CCSDTQP} \newcommand{\CI}{CI} \newcommand{\sCI}{sCI} -\newcommand{\exCI}{exFCI} +\newcommand{\exCI}{FCI} \newcommand{\FCI}{FCI} % basis diff --git a/docs/examples/line2.tex b/docs/examples/line2.tex index a3d5a7c7..45b62be7 100644 --- a/docs/examples/line2.tex +++ b/docs/examples/line2.tex @@ -10,7 +10,7 @@ \newcommand{\CCSDTQP}{CCSDTQP} \newcommand{\CI}{CI} \newcommand{\sCI}{sCI} -\newcommand{\exCI}{exFCI} +\newcommand{\exCI}{FCI} \newcommand{\FCI}{FCI} % basis diff --git a/docs/examples/other/FCI2-Si.tex b/docs/examples/other/FCI2-Si.tex index 2bfbbb26..9134954b 100644 --- a/docs/examples/other/FCI2-Si.tex +++ b/docs/examples/other/FCI2-Si.tex @@ -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)} diff --git a/docs/examples/other/FCI2-TBE.tex b/docs/examples/other/FCI2-TBE.tex index bf846421..c7cc2b3c 100644 --- a/docs/examples/other/FCI2-TBE.tex +++ b/docs/examples/other/FCI2-TBE.tex @@ -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)} diff --git a/docs/examples/other/exotic-si1.tex b/docs/examples/other/exotic-si1.tex index 499b5ddb..4991dda0 100644 --- a/docs/examples/other/exotic-si1.tex +++ b/docs/examples/other/exotic-si1.tex @@ -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\\ diff --git a/docs/examples/tbe.tex b/docs/examples/tbe.tex index 9015e4f3..caffd589 100644 --- a/docs/examples/tbe.tex +++ b/docs/examples/tbe.tex @@ -10,7 +10,7 @@ \newcommand{\CCSDTQP}{CCSDTQP} \newcommand{\CI}{CI} \newcommand{\sCI}{sCI} -\newcommand{\exCI}{exFCI} +\newcommand{\exCI}{FCI} \newcommand{\FCI}{FCI} % basis diff --git a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index b95b0724..00000000 --- a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -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 diff --git a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index e26e4b7a..00000000 --- a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -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 diff --git a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/acetaldehyde_CC3_aug-cc-pVQZ.dat similarity index 96% rename from static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/acetaldehyde_CC3_aug-cc-pVQZ.dat index aa4abf0a..2296f4b2 100644 --- a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/acetaldehyde_CC3_aug-cc-pVQZ.dat @@ -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 diff --git a/static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_FCI_aug-cc-pVDZ.dat similarity index 96% rename from static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/acetaldehyde_FCI_aug-cc-pVDZ.dat index a086f7e2..f1d33446 100644 --- a/static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/acetaldehyde_FCI_aug-cc-pVDZ.dat @@ -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 diff --git a/static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_FCI_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/acetaldehyde_FCI_aug-cc-pVTZ.dat index 898e4c49..1d86c527 100644 --- a/static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_FCI_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/acetaldehyde_TBE_CBS.dat b/static/data/abs/acetaldehyde_TBE(Full)_CBS.dat similarity index 96% rename from static/data/abs/acetaldehyde_TBE_CBS.dat rename to static/data/abs/acetaldehyde_TBE(Full)_CBS.dat index 66d0ba6e..a1128e7d 100644 --- a/static/data/abs/acetaldehyde_TBE_CBS.dat +++ b/static/data/abs/acetaldehyde_TBE(Full)_CBS.dat @@ -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 diff --git a/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_TBE_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/acetaldehyde_TBE_aug-cc-pVTZ.dat index 215b49a1..b6961865 100644 --- a/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_TBE_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/acetone_CC3(FC)_6-31+G(d).dat b/static/data/abs/acetone_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index b05bea3c..00000000 --- a/static/data/abs/acetone_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -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 diff --git a/static/data/abs/acetone_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/acetone_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index f8237e0d..00000000 --- a/static/data/abs/acetone_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -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 diff --git a/static/data/abs/acetone_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/acetone_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 4db59408..00000000 --- a/static/data/abs/acetone_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -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 diff --git a/static/data/abs/acetone_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/acetone_CC3_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/acetone_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/acetone_CC3_aug-cc-pVQZ.dat index 0ccdd73e..d0514a21 100644 --- a/static/data/abs/acetone_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/acetone_CC3_aug-cc-pVQZ.dat @@ -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 diff --git a/static/data/abs/acetone_TBE_CBS.dat b/static/data/abs/acetone_TBE(Full)_CBS.dat similarity index 98% rename from static/data/abs/acetone_TBE_CBS.dat rename to static/data/abs/acetone_TBE(Full)_CBS.dat index 72e91ec2..9afa9705 100644 --- a/static/data/abs/acetone_TBE_CBS.dat +++ b/static/data/abs/acetone_TBE(Full)_CBS.dat @@ -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 diff --git a/static/data/abs/acetone_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/acetone_TBE_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/acetone_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/acetone_TBE_aug-cc-pVTZ.dat index f12217d1..6d7723fe 100644 --- a/static/data/abs/acetone_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_TBE_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index b1eeff85..00000000 --- a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -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 diff --git a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index b0692fe7..00000000 --- a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -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 diff --git a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/acetylene_CC3_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/acetylene_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/acetylene_CC3_aug-cc-pVQZ.dat index 3af826f1..4dcbd372 100644 --- a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/acetylene_CC3_aug-cc-pVQZ.dat @@ -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 diff --git a/static/data/abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/acetylene_CC3_d-aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat rename to static/data/abs/acetylene_CC3_d-aug-cc-pVQZ.dat index de59edef..d1907969 100644 --- a/static/data/abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/acetylene_CC3_d-aug-cc-pVQZ.dat @@ -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 diff --git a/static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/acetylene_FCI_aug-cc-pVDZ.dat similarity index 97% rename from static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/acetylene_FCI_aug-cc-pVDZ.dat index 885c71c8..8f1a51bd 100644 --- a/static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/acetylene_FCI_aug-cc-pVDZ.dat @@ -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 diff --git a/static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/acetylene_FCI_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/acetylene_FCI_aug-cc-pVTZ.dat index faa3d427..f27cb378 100644 --- a/static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_FCI_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/acetylene_TBE_CBS.dat b/static/data/abs/acetylene_TBE(Full)_CBS.dat similarity index 97% rename from static/data/abs/acetylene_TBE_CBS.dat rename to static/data/abs/acetylene_TBE(Full)_CBS.dat index 53515995..f467fc77 100644 --- a/static/data/abs/acetylene_TBE_CBS.dat +++ b/static/data/abs/acetylene_TBE(Full)_CBS.dat @@ -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 diff --git a/static/data/abs/acetylene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/acetylene_TBE_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/acetylene_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/acetylene_TBE_aug-cc-pVTZ.dat index 7e84e58a..639854f8 100644 --- a/static/data/abs/acetylene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_TBE_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/acrolein_CC3(FC)_6-31+G(d).dat b/static/data/abs/acrolein_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index a18086d7..00000000 --- a/static/data/abs/acrolein_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -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 diff --git a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index a88c7b13..00000000 --- a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -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 diff --git a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 3a9a9cf1..00000000 --- a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -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 diff --git a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/acrolein_CC3_aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/acrolein_CC3_aug-cc-pVQZ.dat index d90313b2..ea46fbaa 100644 --- a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/acrolein_CC3_aug-cc-pVQZ.dat @@ -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 diff --git a/static/data/abs/acrolein_exFCI_6-31+G(d)_double.dat b/static/data/abs/acrolein_FCI_6-31+G(d)_double.dat similarity index 96% rename from static/data/abs/acrolein_exFCI_6-31+G(d)_double.dat rename to static/data/abs/acrolein_FCI_6-31+G(d)_double.dat index 547bbf08..88112bb5 100644 --- a/static/data/abs/acrolein_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/acrolein_FCI_6-31+G(d)_double.dat @@ -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 diff --git a/static/data/abs/acrolein_TBE_CBS.dat b/static/data/abs/acrolein_TBE(Full)_CBS.dat similarity index 98% rename from static/data/abs/acrolein_TBE_CBS.dat rename to static/data/abs/acrolein_TBE(Full)_CBS.dat index 73157809..14eebb96 100644 --- a/static/data/abs/acrolein_TBE_CBS.dat +++ b/static/data/abs/acrolein_TBE(Full)_CBS.dat @@ -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 diff --git a/static/data/abs/acrolein_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_TBE_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/acrolein_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/acrolein_TBE_aug-cc-pVTZ.dat index d7639463..39ceb04d 100644 --- a/static/data/abs/acrolein_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_TBE_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/allyl_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/allyl_TBE_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/allyl_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/allyl_TBE_aug-cc-pVTZ.dat index 897bcd10..ddbb28bb 100644 --- a/static/data/abs/allyl_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/allyl_TBE_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 620270ce..00000000 --- a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -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 diff --git a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat deleted file mode 100644 index 82f079bf..00000000 --- a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat +++ /dev/null @@ -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 diff --git a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 8d392a85..00000000 --- a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -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 diff --git a/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3_d-aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat rename to static/data/abs/ammonia_CC3_d-aug-cc-pVQZ.dat index ea7d0b6b..4c615527 100644 --- a/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3_d-aug-cc-pVQZ.dat @@ -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 diff --git a/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat b/static/data/abs/ammonia_CC3_d-aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat rename to static/data/abs/ammonia_CC3_d-aug-cc-pVTZ.dat index a93813d8..a623fffb 100644 --- a/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CC3_d-aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3_t-aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat rename to static/data/abs/ammonia_CC3_t-aug-cc-pVQZ.dat index 065a18e8..ae81efdf 100644 --- a/static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3_t-aug-cc-pVQZ.dat @@ -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 diff --git a/static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat b/static/data/abs/ammonia_FCI_aug-cc-pVDZ.dat similarity index 97% rename from static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/ammonia_FCI_aug-cc-pVDZ.dat index e2eff287..4c5cb30c 100644 --- a/static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/ammonia_FCI_aug-cc-pVDZ.dat @@ -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 diff --git a/static/data/abs/ammonia_exFCI_aug-cc-pVQZ.dat b/static/data/abs/ammonia_FCI_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/ammonia_exFCI_aug-cc-pVQZ.dat rename to static/data/abs/ammonia_FCI_aug-cc-pVQZ.dat index 2593ba8a..cb5137a1 100644 --- a/static/data/abs/ammonia_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_FCI_aug-cc-pVQZ.dat @@ -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 diff --git a/static/data/abs/ammonia_exFCI_aug-cc-pVTZ.dat b/static/data/abs/ammonia_FCI_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/ammonia_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/ammonia_FCI_aug-cc-pVTZ.dat index a27ccf4c..74629754 100644 --- a/static/data/abs/ammonia_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_FCI_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/ammonia_TBE_CBS.dat b/static/data/abs/ammonia_TBE(Full)_CBS.dat similarity index 97% rename from static/data/abs/ammonia_TBE_CBS.dat rename to static/data/abs/ammonia_TBE(Full)_CBS.dat index 09d5099b..91853805 100644 --- a/static/data/abs/ammonia_TBE_CBS.dat +++ b/static/data/abs/ammonia_TBE(Full)_CBS.dat @@ -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 diff --git a/static/data/abs/ammonia_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_TBE_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/ammonia_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/ammonia_TBE_aug-cc-pVTZ.dat index 75b9aaf8..f0a44fd2 100644 --- a/static/data/abs/ammonia_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_TBE_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/bef_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/bef_TBE_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/bef_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/bef_TBE_aug-cc-pVTZ.dat index 2220ccb0..2958a235 100644 --- a/static/data/abs/bef_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/bef_TBE_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/beh_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/beh_TBE_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/beh_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/beh_TBE_aug-cc-pVTZ.dat index 89439cec..d7889a47 100644 --- a/static/data/abs/beh_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/beh_TBE_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/benzene_CC3(FC)_6-31+G(d).dat b/static/data/abs/benzene_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index d7a158d3..00000000 --- a/static/data/abs/benzene_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -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 diff --git a/static/data/abs/benzene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/benzene_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 2ec864d4..00000000 --- a/static/data/abs/benzene_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -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 diff --git a/static/data/abs/benzene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/benzene_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index b40c40de..00000000 --- a/static/data/abs/benzene_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -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 diff --git a/static/data/abs/benzene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/benzene_CC3_aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/benzene_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/benzene_CC3_aug-cc-pVQZ.dat index 753c4a89..f35c1405 100644 --- a/static/data/abs/benzene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/benzene_CC3_aug-cc-pVQZ.dat @@ -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 diff --git a/static/data/abs/benzene_exFCI_6-31+G(d)_double.dat b/static/data/abs/benzene_FCI_6-31+G(d)_double.dat similarity index 96% rename from static/data/abs/benzene_exFCI_6-31+G(d)_double.dat rename to static/data/abs/benzene_FCI_6-31+G(d)_double.dat index eb50792e..5ed6b31e 100644 --- a/static/data/abs/benzene_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/benzene_FCI_6-31+G(d)_double.dat @@ -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 diff --git a/static/data/abs/benzene_TBE_CBS.dat b/static/data/abs/benzene_TBE(Full)_CBS.dat similarity index 98% rename from static/data/abs/benzene_TBE_CBS.dat rename to static/data/abs/benzene_TBE(Full)_CBS.dat index 4c1aecf5..a5ed6cc4 100644 --- a/static/data/abs/benzene_TBE_CBS.dat +++ b/static/data/abs/benzene_TBE(Full)_CBS.dat @@ -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 diff --git a/static/data/abs/benzene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/benzene_TBE_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/benzene_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/benzene_TBE_aug-cc-pVTZ.dat index 95925c56..c6697d43 100644 --- a/static/data/abs/benzene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_TBE_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/beryllium_exFCI_6-31+G(d)_double.dat b/static/data/abs/beryllium_FCI_6-31+G(d)_double.dat similarity index 95% rename from static/data/abs/beryllium_exFCI_6-31+G(d)_double.dat rename to static/data/abs/beryllium_FCI_6-31+G(d)_double.dat index fde2ae62..716f2b9b 100644 --- a/static/data/abs/beryllium_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/beryllium_FCI_6-31+G(d)_double.dat @@ -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 diff --git a/static/data/abs/beryllium_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/beryllium_FCI_aug-cc-pVDZ_double.dat similarity index 95% rename from static/data/abs/beryllium_exFCI_aug-cc-pVDZ_double.dat rename to static/data/abs/beryllium_FCI_aug-cc-pVDZ_double.dat index 3fbe874c..79c3606e 100644 --- a/static/data/abs/beryllium_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/beryllium_FCI_aug-cc-pVDZ_double.dat @@ -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 diff --git a/static/data/abs/beryllium_exFCI_aug-cc-pVQZ_double.dat b/static/data/abs/beryllium_FCI_aug-cc-pVQZ_double.dat similarity index 95% rename from static/data/abs/beryllium_exFCI_aug-cc-pVQZ_double.dat rename to static/data/abs/beryllium_FCI_aug-cc-pVQZ_double.dat index ee25221a..121ace2d 100644 --- a/static/data/abs/beryllium_exFCI_aug-cc-pVQZ_double.dat +++ b/static/data/abs/beryllium_FCI_aug-cc-pVQZ_double.dat @@ -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 diff --git a/static/data/abs/beryllium_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/beryllium_FCI_aug-cc-pVTZ_double.dat similarity index 95% rename from static/data/abs/beryllium_exFCI_aug-cc-pVTZ_double.dat rename to static/data/abs/beryllium_FCI_aug-cc-pVTZ_double.dat index 9f3171f6..333eeb9e 100644 --- a/static/data/abs/beryllium_exFCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/beryllium_FCI_aug-cc-pVTZ_double.dat @@ -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 diff --git a/static/data/abs/bh2_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/bh2_TBE_aug-cc-pVTZ.dat similarity index 95% rename from static/data/abs/bh2_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/bh2_TBE_aug-cc-pVTZ.dat index 88e91ebb..22c2e167 100644 --- a/static/data/abs/bh2_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/bh2_TBE_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/butadiene_CC3(FC)_6-31+G(d).dat b/static/data/abs/butadiene_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 31231fd9..00000000 --- a/static/data/abs/butadiene_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -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 diff --git a/static/data/abs/butadiene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/butadiene_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index ecc90d6f..00000000 --- a/static/data/abs/butadiene_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -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 diff --git a/static/data/abs/butadiene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index e1f1cc4b..00000000 --- a/static/data/abs/butadiene_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -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 diff --git a/static/data/abs/butadiene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/butadiene_CC3_aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/butadiene_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/butadiene_CC3_aug-cc-pVQZ.dat index 3ddaf0f7..68b72baf 100644 --- a/static/data/abs/butadiene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/butadiene_CC3_aug-cc-pVQZ.dat @@ -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 diff --git a/static/data/abs/butadiene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/butadiene_CC3_d-aug-cc-pVQZ.dat similarity index 95% rename from static/data/abs/butadiene_CC3(FC)_d-aug-cc-pVQZ.dat rename to static/data/abs/butadiene_CC3_d-aug-cc-pVQZ.dat index bbbac962..ed76dcfa 100644 --- a/static/data/abs/butadiene_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/butadiene_CC3_d-aug-cc-pVQZ.dat @@ -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 diff --git a/static/data/abs/butadiene_exFCI_6-31+G(d)_double.dat b/static/data/abs/butadiene_FCI_6-31+G(d)_double.dat similarity index 96% rename from static/data/abs/butadiene_exFCI_6-31+G(d)_double.dat rename to static/data/abs/butadiene_FCI_6-31+G(d)_double.dat index dec87cf3..b7f538b0 100644 --- a/static/data/abs/butadiene_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/butadiene_FCI_6-31+G(d)_double.dat @@ -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 diff --git a/static/data/abs/butadiene_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/butadiene_FCI_aug-cc-pVDZ_double.dat similarity index 95% rename from static/data/abs/butadiene_exFCI_aug-cc-pVDZ_double.dat rename to static/data/abs/butadiene_FCI_aug-cc-pVDZ_double.dat index 5fc974a2..58bdde9a 100644 --- a/static/data/abs/butadiene_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/butadiene_FCI_aug-cc-pVDZ_double.dat @@ -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 diff --git a/static/data/abs/butadiene_TBE_CBS.dat b/static/data/abs/butadiene_TBE(Full)_CBS.dat similarity index 98% rename from static/data/abs/butadiene_TBE_CBS.dat rename to static/data/abs/butadiene_TBE(Full)_CBS.dat index cac8bb45..817b9e60 100644 --- a/static/data/abs/butadiene_TBE_CBS.dat +++ b/static/data/abs/butadiene_TBE(Full)_CBS.dat @@ -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 diff --git a/static/data/abs/butadiene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/butadiene_TBE_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/butadiene_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/butadiene_TBE_aug-cc-pVTZ.dat index 50d5f706..88035849 100644 --- a/static/data/abs/butadiene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_TBE_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/carbon_dimer_exFCI_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_FCI_6-31+G(d)_double.dat similarity index 96% rename from static/data/abs/carbon_dimer_exFCI_6-31+G(d)_double.dat rename to static/data/abs/carbon_dimer_FCI_6-31+G(d)_double.dat index 22bde2ae..cf3350f7 100644 --- a/static/data/abs/carbon_dimer_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_dimer_FCI_6-31+G(d)_double.dat @@ -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 diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_FCI_aug-cc-pVDZ_double.dat similarity index 96% rename from static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ_double.dat rename to static/data/abs/carbon_dimer_FCI_aug-cc-pVDZ_double.dat index 2944b253..64403770 100644 --- a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_dimer_FCI_aug-cc-pVDZ_double.dat @@ -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 diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_dimer_FCI_aug-cc-pVQZ_double.dat similarity index 96% rename from static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ_double.dat rename to static/data/abs/carbon_dimer_FCI_aug-cc-pVQZ_double.dat index 9b9ddfce..11b84d56 100644 --- a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_dimer_FCI_aug-cc-pVQZ_double.dat @@ -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 diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_dimer_FCI_aug-cc-pVTZ_double.dat similarity index 96% rename from static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ_double.dat rename to static/data/abs/carbon_dimer_FCI_aug-cc-pVTZ_double.dat index 414dfc1f..bf414f4a 100644 --- a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_dimer_FCI_aug-cc-pVTZ_double.dat @@ -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 diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index d98942fa..00000000 --- a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -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 diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat deleted file mode 100644 index 824e9765..00000000 --- a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat +++ /dev/null @@ -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 diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index f0358e06..00000000 --- a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -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 diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3_d-aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat rename to static/data/abs/carbon_monoxide_CC3_d-aug-cc-pVQZ.dat index b69027e6..b1617450 100644 --- a/static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3_d-aug-cc-pVQZ.dat @@ -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 diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3_t-aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat rename to static/data/abs/carbon_monoxide_CC3_t-aug-cc-pVQZ.dat index 2927e781..d54505b1 100644 --- a/static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3_t-aug-cc-pVQZ.dat @@ -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 diff --git a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_FCI_aug-cc-pVDZ.dat similarity index 98% rename from static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/carbon_monoxide_FCI_aug-cc-pVDZ.dat index 8a56f142..4711e3a1 100644 --- a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_FCI_aug-cc-pVDZ.dat @@ -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 diff --git a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_FCI_aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat rename to static/data/abs/carbon_monoxide_FCI_aug-cc-pVQZ.dat index 639a9c94..8c4fca86 100644 --- a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_FCI_aug-cc-pVQZ.dat @@ -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 diff --git a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_FCI_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/carbon_monoxide_FCI_aug-cc-pVTZ.dat index 8ca12a60..5dd7a7b5 100644 --- a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_FCI_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/carbon_monoxide_TBE_CBS.dat b/static/data/abs/carbon_monoxide_TBE(Full)_CBS.dat similarity index 98% rename from static/data/abs/carbon_monoxide_TBE_CBS.dat rename to static/data/abs/carbon_monoxide_TBE(Full)_CBS.dat index 32a7bde1..2373981c 100644 --- a/static/data/abs/carbon_monoxide_TBE_CBS.dat +++ b/static/data/abs/carbon_monoxide_TBE(Full)_CBS.dat @@ -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 diff --git a/static/data/abs/carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_TBE_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/carbon_monoxide_TBE_aug-cc-pVTZ.dat index d6993701..e3fad1c9 100644 --- a/static/data/abs/carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_TBE_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/carbon_trimer_exFCI_6-31+G(d)_double.dat b/static/data/abs/carbon_trimer_FCI_6-31+G(d)_double.dat similarity index 96% rename from static/data/abs/carbon_trimer_exFCI_6-31+G(d)_double.dat rename to static/data/abs/carbon_trimer_FCI_6-31+G(d)_double.dat index 9d48eef0..3ee0b7b7 100644 --- a/static/data/abs/carbon_trimer_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_trimer_FCI_6-31+G(d)_double.dat @@ -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 diff --git a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_trimer_FCI_aug-cc-pVDZ_double.dat similarity index 96% rename from static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ_double.dat rename to static/data/abs/carbon_trimer_FCI_aug-cc-pVDZ_double.dat index 265291dd..f7c60b87 100644 --- a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_trimer_FCI_aug-cc-pVDZ_double.dat @@ -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 diff --git a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_trimer_FCI_aug-cc-pVQZ_double.dat similarity index 96% rename from static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ_double.dat rename to static/data/abs/carbon_trimer_FCI_aug-cc-pVQZ_double.dat index 0cf253fc..29f548ab 100644 --- a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_trimer_FCI_aug-cc-pVQZ_double.dat @@ -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 diff --git a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_trimer_FCI_aug-cc-pVTZ_double.dat similarity index 96% rename from static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ_double.dat rename to static/data/abs/carbon_trimer_FCI_aug-cc-pVTZ_double.dat index 6aeee669..a0a23088 100644 --- a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_trimer_FCI_aug-cc-pVTZ_double.dat @@ -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 diff --git a/static/data/abs/carbonylfluoride_CC3(FC)_6-31+G(d).dat b/static/data/abs/carbonylfluoride_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index ff7e1f9a..00000000 --- a/static/data/abs/carbonylfluoride_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -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 diff --git a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index a864a251..00000000 --- a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -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 diff --git a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVQZ.dat deleted file mode 100644 index 87a93848..00000000 --- a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVQZ.dat +++ /dev/null @@ -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 diff --git a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/carbonylfluoride_CC3_aug-cc-pV5Z.dat similarity index 96% rename from static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pV5Z.dat rename to static/data/abs/carbonylfluoride_CC3_aug-cc-pV5Z.dat index aeb07b35..6bcd66b3 100644 --- a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/carbonylfluoride_CC3_aug-cc-pV5Z.dat @@ -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 diff --git a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CC3_aug-cc-pVQZ.dat similarity index 96% rename from static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVTZ.dat rename to static/data/abs/carbonylfluoride_CC3_aug-cc-pVQZ.dat index 24e8f350..4c7142f4 100644 --- a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_CC3_aug-cc-pVQZ.dat @@ -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 diff --git a/static/data/abs/carbonylfluoride_TBE_CBS.dat b/static/data/abs/carbonylfluoride_TBE(Full)_CBS.dat similarity index 96% rename from static/data/abs/carbonylfluoride_TBE_CBS.dat rename to static/data/abs/carbonylfluoride_TBE(Full)_CBS.dat index c53a6c39..bb0157dc 100644 --- a/static/data/abs/carbonylfluoride_TBE_CBS.dat +++ b/static/data/abs/carbonylfluoride_TBE(Full)_CBS.dat @@ -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 diff --git a/static/data/abs/carbonylfluoride_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_TBE_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/carbonylfluoride_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/carbonylfluoride_TBE_aug-cc-pVTZ.dat index 502e3bf9..fbbe4696 100644 --- a/static/data/abs/carbonylfluoride_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_TBE_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/ccl2_CC3(FC)_6-31+G(d).dat b/static/data/abs/ccl2_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index e6766295..00000000 --- a/static/data/abs/ccl2_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -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 diff --git a/static/data/abs/ccl2_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/ccl2_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 72365f20..00000000 --- a/static/data/abs/ccl2_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -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 diff --git a/static/data/abs/ccl2_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 7b51230d..00000000 --- a/static/data/abs/ccl2_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -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 diff --git a/static/data/abs/ccl2_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/ccl2_CC3_aug-cc-pV5Z.dat similarity index 97% rename from static/data/abs/ccl2_CC3(FC)_aug-cc-pV5Z.dat rename to static/data/abs/ccl2_CC3_aug-cc-pV5Z.dat index 6b7ae0cc..96e9c90e 100644 --- a/static/data/abs/ccl2_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/ccl2_CC3_aug-cc-pV5Z.dat @@ -1,7 +1,7 @@ # Molecule : \ce{CCl2} # Comment : # code : -# method : CC3(FC),aug-cc-pV5Z +# method : CC3,aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/ccl2_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/ccl2_CC3_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/ccl2_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/ccl2_CC3_aug-cc-pVQZ.dat index db44ed55..f0f1f879 100644 --- a/static/data/abs/ccl2_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/ccl2_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{CCl2} # Comment : # code : -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/ccl2_TBE_CBS.dat b/static/data/abs/ccl2_TBE(Full)_CBS.dat similarity index 97% rename from static/data/abs/ccl2_TBE_CBS.dat rename to static/data/abs/ccl2_TBE(Full)_CBS.dat index 8c10f02b..c8ecc409 100644 --- a/static/data/abs/ccl2_TBE_CBS.dat +++ b/static/data/abs/ccl2_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : \ce{CCl2} # Comment : # code : -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/ccl2_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_TBE_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/ccl2_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/ccl2_TBE_aug-cc-pVTZ.dat index e101e79f..75ed891e 100644 --- a/static/data/abs/ccl2_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{CCl2} # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/cclf_CC3(FC)_6-31+G(d).dat b/static/data/abs/cclf_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 1435542f..00000000 --- a/static/data/abs/cclf_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{CClF} -# 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^\prime 1 1 A^{\prime\prime} _ 3.66 _ _ false diff --git a/static/data/abs/cclf_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cclf_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 9b4e77a8..00000000 --- a/static/data/abs/cclf_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{CClF} -# 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^\prime 1 1 A^{\prime\prime} _ 3.63 _ _ false diff --git a/static/data/abs/cclf_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cclf_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 9e3d01dd..00000000 --- a/static/data/abs/cclf_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{CClF} -# 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^\prime 1 1 A^{\prime\prime} _ 3.56 _ _ false diff --git a/static/data/abs/cclf_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cclf_CC3_aug-cc-pV5Z.dat similarity index 95% rename from static/data/abs/cclf_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/cclf_CC3_aug-cc-pV5Z.dat index 68dc71a6..45df5fd5 100644 --- a/static/data/abs/cclf_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cclf_CC3_aug-cc-pV5Z.dat @@ -1,7 +1,7 @@ # Molecule : \ce{CClF} # Comment : # code : -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/cclf_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/cclf_CC3_aug-cc-pVQZ.dat similarity index 95% rename from static/data/abs/cclf_CC3(FC)_aug-cc-pV5Z.dat rename to static/data/abs/cclf_CC3_aug-cc-pVQZ.dat index 7865de6b..481060a6 100644 --- a/static/data/abs/cclf_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/cclf_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{CClF} # Comment : # code : -# method : CC3(FC),aug-cc-pV5Z +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/cclf_TBE_CBS.dat b/static/data/abs/cclf_TBE(Full)_CBS.dat similarity index 96% rename from static/data/abs/cclf_TBE_CBS.dat rename to static/data/abs/cclf_TBE(Full)_CBS.dat index bc48c14b..df2a4f6b 100644 --- a/static/data/abs/cclf_TBE_CBS.dat +++ b/static/data/abs/cclf_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : \ce{CClF} # Comment : # code : -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/cclf_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cclf_TBE_aug-cc-pVTZ.dat similarity index 95% rename from static/data/abs/cclf_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/cclf_TBE_aug-cc-pVTZ.dat index dc6d3fe7..a6dcfcf6 100644 --- a/static/data/abs/cclf_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{CClF} # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/cf2_CC3(FC)_6-31+G(d).dat b/static/data/abs/cf2_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 2f55e45c..00000000 --- a/static/data/abs/cf2_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : \ce{CF2} -# 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 _ 5.18 _ _ false - 1 1 A_1 1 3 B_1 _ 2.71 _ _ false diff --git a/static/data/abs/cf2_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cf2_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index c554219a..00000000 --- a/static/data/abs/cf2_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : \ce{CF2} -# 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 _ 5.12 _ _ false - 1 1 A_1 1 3 B_1 _ 2.71 _ _ false diff --git a/static/data/abs/cf2_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cf2_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 17170b8d..00000000 --- a/static/data/abs/cf2_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : \ce{CF2} -# 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 _ 5.07 _ _ false - 1 1 A_1 1 3 B_1 _ 2.76 _ _ false diff --git a/static/data/abs/cf2_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/cf2_CC3_aug-cc-pV5Z.dat similarity index 96% rename from static/data/abs/cf2_CC3(FC)_aug-cc-pV5Z.dat rename to static/data/abs/cf2_CC3_aug-cc-pV5Z.dat index 11f9b773..3a4ed134 100644 --- a/static/data/abs/cf2_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/cf2_CC3_aug-cc-pV5Z.dat @@ -1,7 +1,7 @@ # Molecule : \ce{CF2} # Comment : # code : -# method : CC3(FC),aug-cc-pV5Z +# method : CC3,aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/cf2_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cf2_CC3_aug-cc-pVQZ.dat similarity index 96% rename from static/data/abs/cf2_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/cf2_CC3_aug-cc-pVQZ.dat index 56113b10..cf017244 100644 --- a/static/data/abs/cf2_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cf2_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{CF2} # Comment : # code : -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/cf2_TBE_CBS.dat b/static/data/abs/cf2_TBE(Full)_CBS.dat similarity index 96% rename from static/data/abs/cf2_TBE_CBS.dat rename to static/data/abs/cf2_TBE(Full)_CBS.dat index 885e825e..8ca7c9f6 100644 --- a/static/data/abs/cf2_TBE_CBS.dat +++ b/static/data/abs/cf2_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : \ce{CF2} # Comment : # code : -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/cf2_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cf2_TBE_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/cf2_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/cf2_TBE_aug-cc-pVTZ.dat index 31bf0f3b..f0936a75 100644 --- a/static/data/abs/cf2_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{CF2} # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/ch3_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/ch3_TBE_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/ch3_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/ch3_TBE_aug-cc-pVTZ.dat index 03cd2c31..4d02f590 100644 --- a/static/data/abs/ch3_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ch3_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{CH3} # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/ch_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/ch_TBE_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/ch_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/ch_TBE_aug-cc-pVTZ.dat index c1a2e5f8..d7fe921f 100644 --- a/static/data/abs/ch_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ch_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{CH} # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/cn_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cn_TBE_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/cn_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/cn_TBE_aug-cc-pVTZ.dat index c130e8ed..f1a78a93 100644 --- a/static/data/abs/cn_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cn_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{CN} # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/cno_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cno_TBE_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/cno_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/cno_TBE_aug-cc-pVTZ.dat index df3eb2d3..57e22eb6 100644 --- a/static/data/abs/cno_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cno_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{CNO} # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/co+_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/co+_TBE_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/co+_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/co+_TBE_aug-cc-pVTZ.dat index 46d010d1..c6ab1cbd 100644 --- a/static/data/abs/co+_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/co+_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{CO+} # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/cyanoacetylene_CC3(FC)_6-31+G(d).dat b/static/data/abs/cyanoacetylene_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 04dae56f..00000000 --- a/static/data/abs/cyanoacetylene_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyanoacetylene -# 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 \Sigma^+ 1 1 \Sigma^- _ 6.02 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 6.29 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 4.44 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 5.35 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pV5Z.dat deleted file mode 100644 index b632e3b4..00000000 --- a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pV5Z.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyanoacetylene -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pV5Z -# 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 \Sigma^+ 1 1 \Sigma^- _ 5.79 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 6.06 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 4.47 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 5.22 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 4f2be35a..00000000 --- a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyanoacetylene -# 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 \Sigma^+ 1 1 \Sigma^- _ 5.92 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 6.17 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 4.43 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 5.28 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 32715d97..00000000 --- a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyanoacetylene -# 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 \Sigma^+ 1 1 \Sigma^- _ 5.80 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 6.08 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 4.45 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 5.22 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/cyanoacetylene_CC3(FC)_d-aug-cc-pVQZ.dat deleted file mode 100644 index 134dfae8..00000000 --- a/static/data/abs/cyanoacetylene_CC3(FC)_d-aug-cc-pVQZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyanoacetylene -# Comment : -# code : CFOUR -# method : CC3(FC),d-aug-cc-pVQZ -# 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 \Sigma^+ 1 1 \Sigma^- _ 5.79 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 6.06 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 4.46 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 5.22 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyanoacetylene_CC3_d-aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/cyanoacetylene_CC3_d-aug-cc-pVQZ.dat index e9bc7091..6237e95f 100644 --- a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoacetylene_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyanoacetylene # Comment : # code : CFOUR -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/cyanoacetylene_TBE_CBS.dat b/static/data/abs/cyanoacetylene_TBE(Full)_CBS.dat similarity index 97% rename from static/data/abs/cyanoacetylene_TBE_CBS.dat rename to static/data/abs/cyanoacetylene_TBE(Full)_CBS.dat index 25e82310..915ea40c 100644 --- a/static/data/abs/cyanoacetylene_TBE_CBS.dat +++ b/static/data/abs/cyanoacetylene_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Cyanoacetylene # Comment : # code : -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/cyanoacetylene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_TBE_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/cyanoacetylene_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/cyanoacetylene_TBE_aug-cc-pVTZ.dat index 56dc7aea..149d6c7d 100644 --- a/static/data/abs/cyanoacetylene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyanoacetylene # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/cyanoformaldehyde_CC3(FC)_6-31+G(d).dat b/static/data/abs/cyanoformaldehyde_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 0b82e2bd..00000000 --- a/static/data/abs/cyanoformaldehyde_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyanoformaldehyde -# 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) 3.91 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.64 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.53 _ _ false - 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.07 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index db64b3da..00000000 --- a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyanoformaldehyde -# 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) 3.86 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.51 _ _ 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) 5.03 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index a073029d..00000000 --- a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyanoformaldehyde -# 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) 3.83 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.42 _ _ 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) 5.01 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVQZ.dat index c9e21ca8..6a63ba8b 100644 --- a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyanoformaldehyde # 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 diff --git a/static/data/abs/cyanoformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/cyanoformaldehyde_CC3_d-aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/cyanoformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat rename to static/data/abs/cyanoformaldehyde_CC3_d-aug-cc-pVQZ.dat index a838010b..56b041b3 100644 --- a/static/data/abs/cyanoformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyanoformaldehyde # 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 diff --git a/static/data/abs/cyanoformaldehyde_TBE_CBS.dat b/static/data/abs/cyanoformaldehyde_TBE(Full)_CBS.dat similarity index 97% rename from static/data/abs/cyanoformaldehyde_TBE_CBS.dat rename to static/data/abs/cyanoformaldehyde_TBE(Full)_CBS.dat index b9616fa6..ce089a90 100644 --- a/static/data/abs/cyanoformaldehyde_TBE_CBS.dat +++ b/static/data/abs/cyanoformaldehyde_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Cyanoformaldehyde # Comment : # code : -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/cyanoformaldehyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_TBE_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/cyanoformaldehyde_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/cyanoformaldehyde_TBE_aug-cc-pVTZ.dat index a514e03c..14cad1bf 100644 --- a/static/data/abs/cyanoformaldehyde_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyanoformaldehyde # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/cyanogen_CC3(FC)_6-31+G(d).dat b/static/data/abs/cyanogen_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index c2ef2bc0..00000000 --- a/static/data/abs/cyanogen_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Cyanogen -# 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 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.62 _ _ false - 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.88 _ _ false - 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ _ 4.92 _ _ false diff --git a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pV5Z.dat deleted file mode 100644 index 93f6f1c6..00000000 --- a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pV5Z.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pV5Z -# 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 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.38 _ _ false - 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.64 _ _ false - 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ _ 4.92 _ _ false diff --git a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 4a52ed23..00000000 --- a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Cyanogen -# 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 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.52 _ _ false - 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.77 _ _ false - 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ _ 4.89 _ _ false diff --git a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 37f48d13..00000000 --- a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Cyanogen -# 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 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.39 _ _ false - 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.66 _ _ false - 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ _ 4.90 _ _ false diff --git a/static/data/abs/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat deleted file mode 100644 index da065481..00000000 --- a/static/data/abs/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : CFOUR -# method : CC3(FC),d-aug-cc-pVQZ -# 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 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.38 _ _ false - 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.64 _ _ false - 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ _ 4.91 _ _ false diff --git a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyanogen_CC3_d-aug-cc-pVQZ.dat similarity index 96% rename from static/data/abs/cyanogen_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/cyanogen_CC3_d-aug-cc-pVQZ.dat index 5bde30a7..95981ac2 100644 --- a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanogen_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyanogen # Comment : # code : CFOUR -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/cyanogen_TBE_CBS.dat b/static/data/abs/cyanogen_TBE(Full)_CBS.dat similarity index 97% rename from static/data/abs/cyanogen_TBE_CBS.dat rename to static/data/abs/cyanogen_TBE(Full)_CBS.dat index b18c6453..989b5b76 100644 --- a/static/data/abs/cyanogen_TBE_CBS.dat +++ b/static/data/abs/cyanogen_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Cyanogen # Comment : # code : -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/cyanogen_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_TBE_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/cyanogen_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/cyanogen_TBE_aug-cc-pVTZ.dat index ca0e990c..c916ed53 100644 --- a/static/data/abs/cyanogen_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyanogen # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/cyclopentadiene_CC3(FC)_6-31+G(d).dat b/static/data/abs/cyclopentadiene_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 8521530f..00000000 --- a/static/data/abs/cyclopentadiene_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Cyclopentadiene -# 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 B_2 (\pi \rightarrow \pi^\star) 5.79 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.08 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.57 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.67 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.06 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.33 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.16 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.01 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.51 _ _ false diff --git a/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index afec9d5f..00000000 --- a/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Cyclopentadiene -# 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 B_2 (\pi \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.70 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.34 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.39 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.55 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.59 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.32 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.14 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.65 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.30 _ _ false diff --git a/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 5ef5b93b..00000000 --- a/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Cyclopentadiene -# 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 B_2 (\pi \rightarrow \pi^\star) 5.54 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.77 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.40 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.45 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.56 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.57 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.32 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.12 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.73 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.36 _ _ false diff --git a/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyclopentadiene_CC3_aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/cyclopentadiene_CC3_aug-cc-pVQZ.dat index 91937c38..6e829e5e 100644 --- a/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopentadiene_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopentadiene # 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 diff --git a/static/data/abs/cyclopentadiene_TBE_CBS.dat b/static/data/abs/cyclopentadiene_TBE(Full)_CBS.dat similarity index 98% rename from static/data/abs/cyclopentadiene_TBE_CBS.dat rename to static/data/abs/cyclopentadiene_TBE(Full)_CBS.dat index d778b3cc..69198603 100644 --- a/static/data/abs/cyclopentadiene_TBE_CBS.dat +++ b/static/data/abs/cyclopentadiene_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopentadiene # Comment : # code : -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/cyclopentadiene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_TBE_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/cyclopentadiene_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/cyclopentadiene_TBE_aug-cc-pVTZ.dat index e7f2e141..8d1d8420 100644 --- a/static/data/abs/cyclopentadiene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopentadiene # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 25ce5ba0..00000000 --- a/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyclopropene -# 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 B_1 (\sigma \rightarrow \pi^\star) 6.72 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.77 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.43 _ _ false diff --git a/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index e4e83965..00000000 --- a/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyclopropene -# 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 B_1 (\sigma \rightarrow \pi^\star) 6.68 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.40 _ _ false diff --git a/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyclopropene_CC3_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/cyclopropene_CC3_aug-cc-pVQZ.dat index 2cb21a86..827cc0b9 100644 --- a/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropene_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopropene # 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 diff --git a/static/data/abs/cyclopropene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/cyclopropene_FCI_aug-cc-pVDZ.dat similarity index 97% rename from static/data/abs/cyclopropene_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/cyclopropene_FCI_aug-cc-pVDZ.dat index 0024768a..3fbbfc1b 100644 --- a/static/data/abs/cyclopropene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopropene_FCI_aug-cc-pVDZ.dat @@ -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 diff --git a/static/data/abs/cyclopropene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_FCI_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/cyclopropene_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/cyclopropene_FCI_aug-cc-pVTZ.dat index 566b70d7..4380b6fc 100644 --- a/static/data/abs/cyclopropene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_FCI_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/cyclopropene_TBE_CBS.dat b/static/data/abs/cyclopropene_TBE(Full)_CBS.dat similarity index 97% rename from static/data/abs/cyclopropene_TBE_CBS.dat rename to static/data/abs/cyclopropene_TBE(Full)_CBS.dat index 2b29e980..58d21585 100644 --- a/static/data/abs/cyclopropene_TBE_CBS.dat +++ b/static/data/abs/cyclopropene_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopropene # Comment : # code : MRCC -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/cyclopropene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_TBE_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/cyclopropene_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/cyclopropene_TBE_aug-cc-pVTZ.dat index ef558a8e..7bd44eeb 100644 --- a/static/data/abs/cyclopropene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopropene # 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 diff --git a/static/data/abs/cyclopropenethione_CC3(FC)_6-31+G(d).dat b/static/data/abs/cyclopropenethione_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 0e658a15..00000000 --- a/static/data/abs/cyclopropenethione_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Cyclopropenethione -# 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) 3.46 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.45 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.67 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.26 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.83 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.33 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.34 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.01 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.06 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index f4bdc63d..00000000 --- a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Cyclopropenethione -# 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) 3.47 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.42 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.66 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.23 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.86 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.34 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.30 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.03 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.09 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index bef0811f..00000000 --- a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Cyclopropenethione -# 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) 3.43 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.43 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.64 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.34 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.93 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.31 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.31 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.02 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.03 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/cyclopropenethione_CC3_aug-cc-pV5Z.dat similarity index 98% rename from static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pV5Z.dat rename to static/data/abs/cyclopropenethione_CC3_aug-cc-pV5Z.dat index 083015f4..20751083 100644 --- a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/cyclopropenethione_CC3_aug-cc-pV5Z.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopropenethione # Comment : # code : CFOUR -# method : CC3(FC),aug-cc-pV5Z +# method : CC3,aug-cc-pV5Z # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyclopropenethione_CC3_aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/cyclopropenethione_CC3_aug-cc-pVQZ.dat index 91b08821..d2b15dcb 100644 --- a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropenethione_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopropenethione # 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 diff --git a/static/data/abs/cyclopropenethione_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/cyclopropenethione_CC3_d-aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/cyclopropenethione_CC3(FC)_d-aug-cc-pVQZ.dat rename to static/data/abs/cyclopropenethione_CC3_d-aug-cc-pVQZ.dat index 678ff739..72ebc593 100644 --- a/static/data/abs/cyclopropenethione_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropenethione_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopropenethione # 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 diff --git a/static/data/abs/cyclopropenethione_TBE_CBS.dat b/static/data/abs/cyclopropenethione_TBE(Full)_CBS.dat similarity index 98% rename from static/data/abs/cyclopropenethione_TBE_CBS.dat rename to static/data/abs/cyclopropenethione_TBE(Full)_CBS.dat index 0fc630a7..7914d895 100644 --- a/static/data/abs/cyclopropenethione_TBE_CBS.dat +++ b/static/data/abs/cyclopropenethione_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopropenethione # Comment : # code : -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/cyclopropenethione_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_TBE_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/cyclopropenethione_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/cyclopropenethione_TBE_aug-cc-pVTZ.dat index c3d9c52f..ca627cb4 100644 --- a/static/data/abs/cyclopropenethione_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopropenethione # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/cyclopropenone_CC3(FC)_6-31+G(d).dat b/static/data/abs/cyclopropenone_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 349b1e24..00000000 --- a/static/data/abs/cyclopropenone_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Cyclopropenone -# 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 B_1 (n \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.68 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.39 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.70 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.92 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.51 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.02 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.92 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.48 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.89 _ _ false diff --git a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index ee3d91e8..00000000 --- a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Cyclopropenone -# 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 B_1 (n \rightarrow \pi^\star) 4.22 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.21 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.88 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 6.88 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.32 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.90 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.90 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.38 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.79 _ _ false diff --git a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 1ecf3862..00000000 --- a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Cyclopropenone -# 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 B_1 (n \rightarrow \pi^\star) 4.21 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.57 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.32 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.54 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.96 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.28 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.91 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.37 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.83 _ _ false diff --git a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/cyclopropenone_CC3_aug-cc-pV5Z.dat similarity index 98% rename from static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pV5Z.dat rename to static/data/abs/cyclopropenone_CC3_aug-cc-pV5Z.dat index c442fd69..cfebe8e5 100644 --- a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/cyclopropenone_CC3_aug-cc-pV5Z.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopropenone # Comment : # code : CFOUR -# method : CC3(FC),aug-cc-pV5Z +# method : CC3,aug-cc-pV5Z # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyclopropenone_CC3_aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/cyclopropenone_CC3_aug-cc-pVQZ.dat index a70fe9e4..9c5fcad2 100644 --- a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropenone_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopropenone # 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 diff --git a/static/data/abs/cyclopropenone_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/cyclopropenone_CC3_d-aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/cyclopropenone_CC3(FC)_d-aug-cc-pVQZ.dat rename to static/data/abs/cyclopropenone_CC3_d-aug-cc-pVQZ.dat index 041a79a1..c6174b47 100644 --- a/static/data/abs/cyclopropenone_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropenone_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopropenone # 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 diff --git a/static/data/abs/cyclopropenone_TBE_CBS.dat b/static/data/abs/cyclopropenone_TBE(Full)_CBS.dat similarity index 98% rename from static/data/abs/cyclopropenone_TBE_CBS.dat rename to static/data/abs/cyclopropenone_TBE(Full)_CBS.dat index 8e83b80c..8a103b4e 100644 --- a/static/data/abs/cyclopropenone_TBE_CBS.dat +++ b/static/data/abs/cyclopropenone_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopropenone # Comment : # code : -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/cyclopropenone_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_TBE_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/cyclopropenone_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/cyclopropenone_TBE_aug-cc-pVTZ.dat index 1725bc27..db961f88 100644 --- a/static/data/abs/cyclopropenone_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopropenone # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/diacetylene_CC3(FC)_6-31+G(d).dat b/static/data/abs/diacetylene_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 764cb51e..00000000 --- a/static/data/abs/diacetylene_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Diacetylene -# 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 \Sigma_g 1 1 \Sigma_u^- _ 5.57 _ _ false - 1 1 \Sigma_g 1 1 \Delta_u _ 5.83 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.07 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u _ 4.93 _ _ false diff --git a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pV5Z.dat deleted file mode 100644 index 5cbcc1b8..00000000 --- a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pV5Z.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Diacetylene -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pV5Z -# 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 \Sigma_g 1 1 \Sigma_u^- _ 5.33 _ _ false - 1 1 \Sigma_g 1 1 \Delta_u _ 5.60 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.11 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u _ 4.80 _ _ false diff --git a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 82a5844f..00000000 --- a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Diacetylene -# 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 \Sigma_g 1 1 \Sigma_u^- _ 5.44 _ _ false - 1 1 \Sigma_g 1 1 \Delta_u _ 5.69 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.06 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u _ 4.86 _ _ false diff --git a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 1a1e1650..00000000 --- a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Diacetylene -# 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 \Sigma_g 1 1 \Sigma_u^- _ 5.34 _ _ false - 1 1 \Sigma_g 1 1 \Delta_u _ 5.61 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.08 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u _ 4.80 _ _ false diff --git a/static/data/abs/diacetylene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/diacetylene_CC3(FC)_d-aug-cc-pVQZ.dat deleted file mode 100644 index d09d7e13..00000000 --- a/static/data/abs/diacetylene_CC3(FC)_d-aug-cc-pVQZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Diacetylene -# Comment : -# code : CFOUR -# method : CC3(FC),d-aug-cc-pVQZ -# 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 \Sigma_g 1 1 \Sigma_u^- _ 5.33 _ _ false - 1 1 \Sigma_g 1 1 \Delta_u _ 5.60 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.10 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u _ 4.80 _ _ false diff --git a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/diacetylene_CC3_d-aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/diacetylene_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/diacetylene_CC3_d-aug-cc-pVQZ.dat index ab0569ac..ede4fd0a 100644 --- a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/diacetylene_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Diacetylene # Comment : # code : CFOUR -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/diacetylene_TBE_CBS.dat b/static/data/abs/diacetylene_TBE(Full)_CBS.dat similarity index 97% rename from static/data/abs/diacetylene_TBE_CBS.dat rename to static/data/abs/diacetylene_TBE(Full)_CBS.dat index ca36b9eb..57be4768 100644 --- a/static/data/abs/diacetylene_TBE_CBS.dat +++ b/static/data/abs/diacetylene_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Diacetylene # Comment : # code : -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/diacetylene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_TBE_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/diacetylene_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/diacetylene_TBE_aug-cc-pVTZ.dat index 14f5494c..1db6adbd 100644 --- a/static/data/abs/diacetylene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Diacetylene # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index a5928d2f..00000000 --- a/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Diazomethane -# 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 (\pi \rightarrow \pi^\star) 3.10 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.32 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.80 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.84 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.05 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.17 _ _ false - 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.83 _ _ false diff --git a/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index f8bf0201..00000000 --- a/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Diazomethane -# 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 (\pi \rightarrow \pi^\star) 3.07 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.45 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.84 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.83 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.03 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.31 _ _ false - 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.80 _ _ false diff --git a/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/diazomethane_CC3_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/diazomethane_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/diazomethane_CC3_aug-cc-pVQZ.dat index a7b87a71..3df3865f 100644 --- a/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/diazomethane_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Diazomethane # 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 diff --git a/static/data/abs/diazomethane_exFCI_aug-cc-pVDZ.dat b/static/data/abs/diazomethane_FCI_aug-cc-pVDZ.dat similarity index 98% rename from static/data/abs/diazomethane_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/diazomethane_FCI_aug-cc-pVDZ.dat index 5b08f2cb..05b07a75 100644 --- a/static/data/abs/diazomethane_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/diazomethane_FCI_aug-cc-pVDZ.dat @@ -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 diff --git a/static/data/abs/diazomethane_exFCI_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_FCI_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/diazomethane_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/diazomethane_FCI_aug-cc-pVTZ.dat index 3d1266f3..e64a375f 100644 --- a/static/data/abs/diazomethane_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_FCI_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/diazomethane_TBE_CBS.dat b/static/data/abs/diazomethane_TBE(Full)_CBS.dat similarity index 98% rename from static/data/abs/diazomethane_TBE_CBS.dat rename to static/data/abs/diazomethane_TBE(Full)_CBS.dat index d5c3cb48..c7c35418 100644 --- a/static/data/abs/diazomethane_TBE_CBS.dat +++ b/static/data/abs/diazomethane_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Diazomethane # Comment : # code : MRCC -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/diazomethane_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_TBE_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/diazomethane_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/diazomethane_TBE_aug-cc-pVTZ.dat index fc20b00d..73ad41e5 100644 --- a/static/data/abs/diazomethane_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Diazomethane # 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 diff --git a/static/data/abs/difluorodiazirine_CC3(FC)_6-31+G(d).dat b/static/data/abs/difluorodiazirine_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 18f1b5d0..00000000 --- a/static/data/abs/difluorodiazirine_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Difluorodiazirine -# 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 _ 3.83 _ _ false - 1 1 A_1 1 1 A_2 _ 7.13 _ _ false - 1 1 A_1 1 1 B_2 _ 8.51 _ _ false - 1 1 A_1 1 3 B_1 _ 3.09 _ _ false - 1 1 A_1 1 3 B_2 _ 5.48 _ _ false - 1 1 A_1 2 3 B_1 _ 5.86 _ _ false diff --git a/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 4a54205d..00000000 --- a/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Difluorodiazirine -# 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 _ 3.80 _ _ false - 1 1 A_1 1 1 A_2 _ 7.11 _ _ false - 1 1 A_1 1 1 B_2 _ 8.45 _ _ false - 1 1 A_1 1 3 B_1 _ 3.06 _ _ false - 1 1 A_1 1 3 B_2 _ 5.47 _ _ false - 1 1 A_1 2 3 B_1 _ 5.83 _ _ false diff --git a/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 6c3f8a13..00000000 --- a/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Difluorodiazirine -# 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 _ 3.74 _ _ false - 1 1 A_1 1 1 A_2 _ 7.02 _ _ false - 1 1 A_1 1 1 B_2 _ 8.50 _ _ false - 1 1 A_1 1 3 B_1 _ 3.03 _ _ false - 1 1 A_1 1 3 B_2 _ 5.45 _ _ false - 1 1 A_1 2 3 B_1 _ 5.81 _ _ false diff --git a/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/difluorodiazirine_CC3_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/difluorodiazirine_CC3_aug-cc-pVQZ.dat index 5ca4f49c..c921e49e 100644 --- a/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/difluorodiazirine_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Difluorodiazirine # Comment : # code : -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/difluorodiazirine_TBE_CBS.dat b/static/data/abs/difluorodiazirine_TBE(Full)_CBS.dat similarity index 98% rename from static/data/abs/difluorodiazirine_TBE_CBS.dat rename to static/data/abs/difluorodiazirine_TBE(Full)_CBS.dat index 1f39e5b2..c53c111e 100644 --- a/static/data/abs/difluorodiazirine_TBE_CBS.dat +++ b/static/data/abs/difluorodiazirine_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Difluorodiazirine # Comment : # code : -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/difluorodiazirine_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_TBE_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/difluorodiazirine_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/difluorodiazirine_TBE_aug-cc-pVTZ.dat index 9586842c..5292d88d 100644 --- a/static/data/abs/difluorodiazirine_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Difluorodiazirine # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index ce4870a9..00000000 --- a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Dinitrogen -# 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 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.44 _ _ false - 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 10.06 _ _ false - 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.43 _ _ false - 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.23 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.28 _ _ false - 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.14 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.64 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.67 _ _ false - 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.07 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.97 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.78 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat deleted file mode 100644 index 92c7bcc2..00000000 --- a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Dinitrogen -# 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_g 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.33 _ _ false - 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false - 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.90 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.17 _ _ false - 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.09 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.42 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false - 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.68 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 17c91ae5..00000000 --- a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Dinitrogen -# 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 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.34 _ _ false - 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.88 _ _ false - 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.29 _ _ false - 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.01 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.22 _ _ false - 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.12 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.49 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.68 _ _ false - 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false - 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false - 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.68 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3_d-aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat rename to static/data/abs/dinitrogen_CC3_d-aug-cc-pVQZ.dat index 95d421e0..46779f9b 100644 --- a/static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Dinitrogen # 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 diff --git a/static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3_t-aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat rename to static/data/abs/dinitrogen_CC3_t-aug-cc-pVQZ.dat index 791d8806..a2f5b0d2 100644 --- a/static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3_t-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Dinitrogen # 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 diff --git a/static/data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_FCI_aug-cc-pVDZ.dat similarity index 98% rename from static/data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/dinitrogen_FCI_aug-cc-pVDZ.dat index 65f9efec..4c706090 100644 --- a/static/data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_FCI_aug-cc-pVDZ.dat @@ -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 diff --git a/static/data/abs/dinitrogen_exFCI_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_FCI_aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/dinitrogen_exFCI_aug-cc-pVQZ.dat rename to static/data/abs/dinitrogen_FCI_aug-cc-pVQZ.dat index 8986b2dd..a7cdbefe 100644 --- a/static/data/abs/dinitrogen_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_FCI_aug-cc-pVQZ.dat @@ -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 diff --git a/static/data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_FCI_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/dinitrogen_FCI_aug-cc-pVTZ.dat index 888caaee..ae987879 100644 --- a/static/data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_FCI_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/dinitrogen_TBE_CBS.dat b/static/data/abs/dinitrogen_TBE(Full)_CBS.dat similarity index 98% rename from static/data/abs/dinitrogen_TBE_CBS.dat rename to static/data/abs/dinitrogen_TBE(Full)_CBS.dat index ceada054..3879ccfa 100644 --- a/static/data/abs/dinitrogen_TBE_CBS.dat +++ b/static/data/abs/dinitrogen_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Dinitrogen # Comment : # code : MRCC -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/dinitrogen_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_TBE_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/dinitrogen_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/dinitrogen_TBE_aug-cc-pVTZ.dat index 984fcb51..a65f66dd 100644 --- a/static/data/abs/dinitrogen_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Dinitrogen # 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 diff --git a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 373cc092..00000000 --- a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Ethylene -# 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_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false - 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.94 _ _ false - 1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 7.97 _ _ false - 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 7.17 _ _ false - 1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 7.93 _ _ false diff --git a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 16584e77..00000000 --- a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Ethylene -# 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_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.35 _ _ false - 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.91 _ _ false - 1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 8.03 _ _ false - 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 7.24 _ _ false - 1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 7.98 _ _ false diff --git a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/ethylene_CC3_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/ethylene_CC3_aug-cc-pVQZ.dat index fdd05fce..744ceb7b 100644 --- a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/ethylene_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Ethylene # 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 diff --git a/static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/ethylene_CC3_d-aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat rename to static/data/abs/ethylene_CC3_d-aug-cc-pVQZ.dat index c92234ba..474df772 100644 --- a/static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/ethylene_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Ethylene # 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 diff --git a/static/data/abs/ethylene_exFCI_6-31+G(d)_double.dat b/static/data/abs/ethylene_FCI_6-31+G(d)_double.dat similarity index 96% rename from static/data/abs/ethylene_exFCI_6-31+G(d)_double.dat rename to static/data/abs/ethylene_FCI_6-31+G(d)_double.dat index 104658e9..bd074aea 100644 --- a/static/data/abs/ethylene_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_FCI_6-31+G(d)_double.dat @@ -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 diff --git a/static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/ethylene_FCI_aug-cc-pVDZ.dat similarity index 97% rename from static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/ethylene_FCI_aug-cc-pVDZ.dat index 2efb9e4d..472a35ee 100644 --- a/static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/ethylene_FCI_aug-cc-pVDZ.dat @@ -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 diff --git a/static/data/abs/ethylene_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_FCI_aug-cc-pVDZ_double.dat similarity index 95% rename from static/data/abs/ethylene_exFCI_aug-cc-pVDZ_double.dat rename to static/data/abs/ethylene_FCI_aug-cc-pVDZ_double.dat index 23cf81c0..1acc8827 100644 --- a/static/data/abs/ethylene_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/ethylene_FCI_aug-cc-pVDZ_double.dat @@ -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 diff --git a/static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/ethylene_FCI_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/ethylene_FCI_aug-cc-pVTZ.dat index 79ca0d50..8c41f958 100644 --- a/static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_FCI_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/ethylene_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_FCI_aug-cc-pVTZ_double.dat similarity index 95% rename from static/data/abs/ethylene_exFCI_aug-cc-pVTZ_double.dat rename to static/data/abs/ethylene_FCI_aug-cc-pVTZ_double.dat index 7bb1a8ca..de80d521 100644 --- a/static/data/abs/ethylene_exFCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/ethylene_FCI_aug-cc-pVTZ_double.dat @@ -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 diff --git a/static/data/abs/ethylene_TBE_CBS.dat b/static/data/abs/ethylene_TBE(Full)_CBS.dat similarity index 98% rename from static/data/abs/ethylene_TBE_CBS.dat rename to static/data/abs/ethylene_TBE(Full)_CBS.dat index 88e31c00..17c127ef 100644 --- a/static/data/abs/ethylene_TBE_CBS.dat +++ b/static/data/abs/ethylene_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Ethylene # Comment : # code : MRCC -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/ethylene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/ethylene_TBE_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/ethylene_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/ethylene_TBE_aug-cc-pVTZ.dat index e2a82855..c7628e4a 100644 --- a/static/data/abs/ethylene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Ethylene # 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 diff --git a/static/data/abs/f2bo_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/f2bo_TBE_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/f2bo_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/f2bo_TBE_aug-cc-pVTZ.dat index 5e7b6e25..b4ead34d 100644 --- a/static/data/abs/f2bo_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bo_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{F2BO} # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/f2bs_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/f2bs_TBE_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/f2bs_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/f2bs_TBE_aug-cc-pVTZ.dat index aba9260f..20fdf0c1 100644 --- a/static/data/abs/f2bs_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bs_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{F2BS} # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 10ff6abe..00000000 --- a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,23 +0,0 @@ -# Molecule : Formaldehyde -# 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 \pi^\star) 4.00 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.05 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.02 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.08 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.65 _ _ false - 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.31 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.59 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.09 _ _ false - 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.91 _ _ false - 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.84 _ _ false - 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 7.97 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.48 _ _ false diff --git a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index e5eae089..00000000 --- a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,23 +0,0 @@ -# Molecule : Formaldehyde -# 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 \pi^\star) 3.97 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.18 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.07 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.18 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.64 _ _ false - 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.19 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.48 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.05 _ _ false - 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.03 _ _ false - 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.92 _ _ false - 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.08 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.41 _ _ false diff --git a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/formaldehyde_CC3_aug-cc-pVQZ.dat index 39578c0b..9e5ac164 100644 --- a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Formaldehyde # 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 diff --git a/static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CC3_d-aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat rename to static/data/abs/formaldehyde_CC3_d-aug-cc-pVQZ.dat index 9adbced6..ee583c5b 100644 --- a/static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Formaldehyde # 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 diff --git a/static/data/abs/formaldehyde_exFCI_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_FCI_6-31+G(d)_double.dat similarity index 96% rename from static/data/abs/formaldehyde_exFCI_6-31+G(d)_double.dat rename to static/data/abs/formaldehyde_FCI_6-31+G(d)_double.dat index 9429788d..dba8712d 100644 --- a/static/data/abs/formaldehyde_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_FCI_6-31+G(d)_double.dat @@ -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 diff --git a/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_FCI_aug-cc-pVDZ.dat similarity index 98% rename from static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/formaldehyde_FCI_aug-cc-pVDZ.dat index e81c224d..c299a572 100644 --- a/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_FCI_aug-cc-pVDZ.dat @@ -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 diff --git a/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_FCI_aug-cc-pVDZ_double.dat similarity index 95% rename from static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ_double.dat rename to static/data/abs/formaldehyde_FCI_aug-cc-pVDZ_double.dat index dcde73fc..ae46102a 100644 --- a/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/formaldehyde_FCI_aug-cc-pVDZ_double.dat @@ -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 diff --git a/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_FCI_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/formaldehyde_FCI_aug-cc-pVTZ.dat index 495ce3f6..b6cd0f78 100644 --- a/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_FCI_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_FCI_aug-cc-pVTZ_double.dat similarity index 95% rename from static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ_double.dat rename to static/data/abs/formaldehyde_FCI_aug-cc-pVTZ_double.dat index 5ff63eab..d8227834 100644 --- a/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/formaldehyde_FCI_aug-cc-pVTZ_double.dat @@ -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 diff --git a/static/data/abs/formaldehyde_TBE_CBS.dat b/static/data/abs/formaldehyde_TBE(Full)_CBS.dat similarity index 98% rename from static/data/abs/formaldehyde_TBE_CBS.dat rename to static/data/abs/formaldehyde_TBE(Full)_CBS.dat index 394a7e40..b6a03625 100644 --- a/static/data/abs/formaldehyde_TBE_CBS.dat +++ b/static/data/abs/formaldehyde_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Formaldehyde # Comment : # code : MRCC -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_TBE_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/formaldehyde_TBE_aug-cc-pVTZ.dat index 907f8d0e..84194f6d 100644 --- a/static/data/abs/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Formaldehyde # 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 diff --git a/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 7feddec7..00000000 --- a/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Formamide -# 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) 5.71 _ _ false - 1 1 A^\prime 2 1 A^\prime (n \rightarrow 3s) 6.65 _ _ true - 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true - 1 1 A^\prime 4 1 A^\prime (n \rightarrow 3p) 7.31 _ _ true - 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.42 _ _ false - 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.83 _ _ false diff --git a/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 973d03fc..00000000 --- a/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Formamide -# 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) 5.66 _ _ false - 1 1 A^\prime 2 1 A^\prime (n \rightarrow 3s) 6.74 _ _ true - 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow \pi^\star) 7.62 _ _ true - 1 1 A^\prime 4 1 A^\prime (n \rightarrow 3p) 7.40 _ _ true - 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.38 _ _ false - 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false diff --git a/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/formamide_CC3_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/formamide_CC3_aug-cc-pVQZ.dat index 4f2a32c4..1218429a 100644 --- a/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/formamide_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Formamide # 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 diff --git a/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat b/static/data/abs/formamide_FCI_aug-cc-pVDZ.dat similarity index 97% rename from static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/formamide_FCI_aug-cc-pVDZ.dat index d93b2e31..7ee53382 100644 --- a/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/formamide_FCI_aug-cc-pVDZ.dat @@ -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 diff --git a/static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat b/static/data/abs/formamide_FCI_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/formamide_FCI_aug-cc-pVTZ.dat index ffad8798..34021714 100644 --- a/static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_FCI_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/formamide_TBE_CBS.dat b/static/data/abs/formamide_TBE(Full)_CBS.dat similarity index 98% rename from static/data/abs/formamide_TBE_CBS.dat rename to static/data/abs/formamide_TBE(Full)_CBS.dat index 5f5a7cdb..26965ebc 100644 --- a/static/data/abs/formamide_TBE_CBS.dat +++ b/static/data/abs/formamide_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Formamide # Comment : # code : MRCC -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/formamide_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/formamide_TBE_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/formamide_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/formamide_TBE_aug-cc-pVTZ.dat index e037e438..1635c790 100644 --- a/static/data/abs/formamide_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Formamide # 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 diff --git a/static/data/abs/formylfluoride_CC3(FC)_6-31+G(d).dat b/static/data/abs/formylfluoride_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 51191e2e..00000000 --- a/static/data/abs/formylfluoride_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Formylfluoride -# 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^\prime 1 1 A^{\prime\prime} _ 6.09 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.72 _ _ false diff --git a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index f70178a0..00000000 --- a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Formylfluoride -# 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^\prime 1 1 A^{\prime\prime} _ 6.03 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.65 _ _ false diff --git a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 97acddf8..00000000 --- a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Formylfluoride -# 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^\prime 1 1 A^{\prime\prime} _ 5.99 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.62 _ _ false diff --git a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/formylfluoride_CC3_aug-cc-pV5Z.dat similarity index 96% rename from static/data/abs/formylfluoride_CC3(FC)_aug-cc-pV5Z.dat rename to static/data/abs/formylfluoride_CC3_aug-cc-pV5Z.dat index d62cd91c..1f6bce54 100644 --- a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/formylfluoride_CC3_aug-cc-pV5Z.dat @@ -1,7 +1,7 @@ # Molecule : Formylfluoride # Comment : # code : -# method : CC3(FC),aug-cc-pV5Z +# method : CC3,aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/formylfluoride_CC3_aug-cc-pVQZ.dat similarity index 96% rename from static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/formylfluoride_CC3_aug-cc-pVQZ.dat index 42394f42..2f20c814 100644 --- a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/formylfluoride_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Formylfluoride # Comment : # code : -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/formylfluoride_TBE_CBS.dat b/static/data/abs/formylfluoride_TBE(Full)_CBS.dat similarity index 96% rename from static/data/abs/formylfluoride_TBE_CBS.dat rename to static/data/abs/formylfluoride_TBE(Full)_CBS.dat index 94337f1b..a6e8deb6 100644 --- a/static/data/abs/formylfluoride_TBE_CBS.dat +++ b/static/data/abs/formylfluoride_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Formylfluoride # Comment : # code : -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/formylfluoride_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_TBE_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/formylfluoride_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/formylfluoride_TBE_aug-cc-pVTZ.dat index dedb2219..4ab17285 100644 --- a/static/data/abs/formylfluoride_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Formylfluoride # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/furan_CC3(FC)_6-31+G(d).dat b/static/data/abs/furan_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index e59426ac..00000000 --- a/static/data/abs/furan_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Furan -# 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 (\pi \rightarrow 3s) 6.26 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.71 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.76 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.97 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.53 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.56 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.18 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.69 _ _ false diff --git a/static/data/abs/furan_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/furan_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index f850aac2..00000000 --- a/static/data/abs/furan_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Furan -# 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 (\pi \rightarrow 3s) 6.00 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.37 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.55 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.73 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.39 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.25 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.51 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.94 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.51 _ _ false diff --git a/static/data/abs/furan_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/furan_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 8d4beec8..00000000 --- a/static/data/abs/furan_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Furan -# 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 (\pi \rightarrow 3s) 6.08 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.34 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.58 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.63 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.80 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.23 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.22 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.48 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.02 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.59 _ _ false diff --git a/static/data/abs/furan_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/furan_CC3_aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/furan_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/furan_CC3_aug-cc-pVQZ.dat index 893cbdca..b3d2c0a1 100644 --- a/static/data/abs/furan_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/furan_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Furan # 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 diff --git a/static/data/abs/furan_TBE_CBS.dat b/static/data/abs/furan_TBE(Full)_CBS.dat similarity index 98% rename from static/data/abs/furan_TBE_CBS.dat rename to static/data/abs/furan_TBE(Full)_CBS.dat index b26b5706..cc083dee 100644 --- a/static/data/abs/furan_TBE_CBS.dat +++ b/static/data/abs/furan_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Furan # Comment : # code : -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/furan_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/furan_TBE_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/furan_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/furan_TBE_aug-cc-pVTZ.dat index 4334f178..337f0c1c 100644 --- a/static/data/abs/furan_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Furan # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/glyoxal_CC3(FC)_6-31+G(d).dat b/static/data/abs/glyoxal_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 14e60c17..00000000 --- a/static/data/abs/glyoxal_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,19 +0,0 @@ -# Molecule : Glyoxal -# 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 A_u (n \rightarrow \pi^\star) 2.94 _ _ false - 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 _ _ true - 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.81 _ _ false - 1 1 A_g 1 1 B_u (n \rightarrow3p) 7.72 _ _ false - 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.55 _ _ false - 1 1 A_g 1 3 B_g (n \rightarrow \pi^\star) 3.97 _ _ false - 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 5.22 _ _ false - 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 6.35 _ _ false diff --git a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 91601c4c..00000000 --- a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,19 +0,0 @@ -# Molecule : Glyoxal -# 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 A_u (n \rightarrow \pi^\star) 2.90 _ _ false - 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.30 _ _ false - 1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.70 _ _ true - 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.59 _ _ false - 1 1 A_g 1 1 B_u (n \rightarrow3p) 7.55 _ _ false - 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false - 1 1 A_g 1 3 B_g (n \rightarrow \pi^\star) 3.91 _ _ false - 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 6.34 _ _ false diff --git a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 203fbe2b..00000000 --- a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,19 +0,0 @@ -# Molecule : Glyoxal -# 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 A_u (n \rightarrow \pi^\star) 2.88 _ _ false - 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ true - 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.58 _ _ false - 1 1 A_g 1 1 B_u (n \rightarrow3p) 7.67 _ _ false - 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false - 1 1 A_g 1 3 B_g (n \rightarrow \pi^\star) 3.90 _ _ false - 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 6.30 _ _ false diff --git a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/glyoxal_CC3_aug-cc-pV5Z.dat similarity index 98% rename from static/data/abs/glyoxal_CC3(FC)_aug-cc-pV5Z.dat rename to static/data/abs/glyoxal_CC3_aug-cc-pV5Z.dat index 48be4c5b..d4ce4a7b 100644 --- a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/glyoxal_CC3_aug-cc-pV5Z.dat @@ -1,7 +1,7 @@ # Molecule : Glyoxal # Comment : # code : CFOUR -# method : CC3(FC),aug-cc-pV5Z +# method : CC3,aug-cc-pV5Z # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/glyoxal_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/glyoxal_CC3_aug-cc-pVQZ.dat index 0aa63f61..7cb3afb0 100644 --- a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/glyoxal_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Glyoxal # 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 diff --git a/static/data/abs/glyoxal_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/glyoxal_CC3_d-aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/glyoxal_CC3(FC)_d-aug-cc-pVQZ.dat rename to static/data/abs/glyoxal_CC3_d-aug-cc-pVQZ.dat index 4847b4e5..b79a3249 100644 --- a/static/data/abs/glyoxal_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/glyoxal_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Glyoxal # 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 diff --git a/static/data/abs/glyoxal_exFCI_6-31+G(d)_double.dat b/static/data/abs/glyoxal_FCI_6-31+G(d)_double.dat similarity index 96% rename from static/data/abs/glyoxal_exFCI_6-31+G(d)_double.dat rename to static/data/abs/glyoxal_FCI_6-31+G(d)_double.dat index c3b5551b..ae807053 100644 --- a/static/data/abs/glyoxal_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/glyoxal_FCI_6-31+G(d)_double.dat @@ -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 diff --git a/static/data/abs/glyoxal_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/glyoxal_FCI_aug-cc-pVDZ_double.dat similarity index 95% rename from static/data/abs/glyoxal_exFCI_aug-cc-pVDZ_double.dat rename to static/data/abs/glyoxal_FCI_aug-cc-pVDZ_double.dat index 98236199..36964470 100644 --- a/static/data/abs/glyoxal_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/glyoxal_FCI_aug-cc-pVDZ_double.dat @@ -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 diff --git a/static/data/abs/glyoxal_TBE_CBS.dat b/static/data/abs/glyoxal_TBE(Full)_CBS.dat similarity index 98% rename from static/data/abs/glyoxal_TBE_CBS.dat rename to static/data/abs/glyoxal_TBE(Full)_CBS.dat index 1f9a901b..120d01f4 100644 --- a/static/data/abs/glyoxal_TBE_CBS.dat +++ b/static/data/abs/glyoxal_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Glyoxal # Comment : # code : -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/glyoxal_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_TBE_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/glyoxal_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/glyoxal_TBE_aug-cc-pVTZ.dat index fefa7861..21cc6ca4 100644 --- a/static/data/abs/glyoxal_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Glyoxal # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/h2bo_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/h2bo_TBE_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/h2bo_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/h2bo_TBE_aug-cc-pVTZ.dat index f9d177ab..68faf96d 100644 --- a/static/data/abs/h2bo_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/h2bo_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{H2BO} # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/h2po_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/h2po_TBE_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/h2po_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/h2po_TBE_aug-cc-pVTZ.dat index 6f775bc5..65281d2d 100644 --- a/static/data/abs/h2po_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/h2po_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{H2PO} # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/h2ps_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/h2ps_TBE_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/h2ps_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/h2ps_TBE_aug-cc-pVTZ.dat index 1f9ef0e5..d426a8ff 100644 --- a/static/data/abs/h2ps_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/h2ps_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{H2PS} # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/hccl_CC3(FC)_6-31+G(d).dat b/static/data/abs/hccl_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 18335d91..00000000 --- a/static/data/abs/hccl_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HCCl} -# 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^\prime 1 1 A^{\prime\prime} _ 2.05 _ _ false diff --git a/static/data/abs/hccl_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hccl_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index ad0b9a77..00000000 --- a/static/data/abs/hccl_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HCCl} -# 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^\prime 1 1 A^{\prime\prime} _ 2.02 _ _ false diff --git a/static/data/abs/hccl_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hccl_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 57a527f1..00000000 --- a/static/data/abs/hccl_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HCCl} -# 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^\prime 1 1 A^{\prime\prime} _ 1.97 _ _ false diff --git a/static/data/abs/hccl_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hccl_CC3_aug-cc-pV5Z.dat similarity index 95% rename from static/data/abs/hccl_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/hccl_CC3_aug-cc-pV5Z.dat index 8819892e..90c13239 100644 --- a/static/data/abs/hccl_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hccl_CC3_aug-cc-pV5Z.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HCCl} # Comment : # code : -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/hccl_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/hccl_CC3_aug-cc-pVQZ.dat similarity index 95% rename from static/data/abs/hccl_CC3(FC)_aug-cc-pV5Z.dat rename to static/data/abs/hccl_CC3_aug-cc-pVQZ.dat index f73a17bf..b6dbb1c0 100644 --- a/static/data/abs/hccl_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/hccl_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HCCl} # Comment : # code : -# method : CC3(FC),aug-cc-pV5Z +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/hccl_TBE_CBS.dat b/static/data/abs/hccl_TBE(Full)_CBS.dat similarity index 96% rename from static/data/abs/hccl_TBE_CBS.dat rename to static/data/abs/hccl_TBE(Full)_CBS.dat index 59f43581..3e67b61f 100644 --- a/static/data/abs/hccl_TBE_CBS.dat +++ b/static/data/abs/hccl_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HCCl} # Comment : # code : -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/hccl_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hccl_TBE_aug-cc-pVTZ.dat similarity index 95% rename from static/data/abs/hccl_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/hccl_TBE_aug-cc-pVTZ.dat index 65d7d566..88d09c24 100644 --- a/static/data/abs/hccl_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HCCl} # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/hcf_CC3(FC)_6-31+G(d).dat b/static/data/abs/hcf_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index b8f1bdc0..00000000 --- a/static/data/abs/hcf_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HCF} -# 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^\prime 1 1 A^{\prime\prime} _ 2.58 _ _ false diff --git a/static/data/abs/hcf_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hcf_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index a310c01f..00000000 --- a/static/data/abs/hcf_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HCF} -# 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^\prime 1 1 A^{\prime\prime} _ 2.53 _ _ false diff --git a/static/data/abs/hcf_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hcf_CC3(FC)_aug-cc-pVQZ.dat deleted file mode 100644 index 457897c5..00000000 --- a/static/data/abs/hcf_CC3(FC)_aug-cc-pVQZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HCF} -# 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^\prime 1 1 A^{\prime\prime} _ 2.49 _ _ false diff --git a/static/data/abs/hcf_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hcf_CC3_aug-cc-pV5Z.dat similarity index 95% rename from static/data/abs/hcf_CC3(FC)_aug-cc-pVTZ.dat rename to static/data/abs/hcf_CC3_aug-cc-pV5Z.dat index 8ee64cc6..cd9636d3 100644 --- a/static/data/abs/hcf_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CC3_aug-cc-pV5Z.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HCF} # Comment : # code : -# method : CC3(FC),aug-cc-pVTZ +# method : CC3,aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/hcf_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/hcf_CC3_aug-cc-pVQZ.dat similarity index 95% rename from static/data/abs/hcf_CC3(FC)_aug-cc-pV5Z.dat rename to static/data/abs/hcf_CC3_aug-cc-pVQZ.dat index 1c37334f..ec650a59 100644 --- a/static/data/abs/hcf_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/hcf_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HCF} # Comment : # code : -# method : CC3(FC),aug-cc-pV5Z +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/hcf_TBE_CBS.dat b/static/data/abs/hcf_TBE(Full)_CBS.dat similarity index 96% rename from static/data/abs/hcf_TBE_CBS.dat rename to static/data/abs/hcf_TBE(Full)_CBS.dat index 21563991..7b681dcf 100644 --- a/static/data/abs/hcf_TBE_CBS.dat +++ b/static/data/abs/hcf_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HCF} # Comment : # code : -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/hcf_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hcf_TBE_aug-cc-pVTZ.dat similarity index 95% rename from static/data/abs/hcf_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/hcf_TBE_aug-cc-pVTZ.dat index 05270cff..ac0ee0dc 100644 --- a/static/data/abs/hcf_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HCF} # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/hco_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hco_TBE_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/hco_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/hco_TBE_aug-cc-pVTZ.dat index 46ff5d1d..3e8747e3 100644 --- a/static/data/abs/hco_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hco_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HCO} # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/hcp_CC3(FC)_6-31+G(d).dat b/static/data/abs/hcp_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index b55acf21..00000000 --- a/static/data/abs/hcp_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : \ce{HCP} -# 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 \Sigma^+ 1 1 \Sigma^- _ 5.19 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 5.48 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.44 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 4.40 _ _ false diff --git a/static/data/abs/hcp_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hcp_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 137257e1..00000000 --- a/static/data/abs/hcp_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : \ce{HCP} -# 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 \Sigma^+ 1 1 \Sigma^- _ 5.06 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 5.33 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.47 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 4.35 _ _ false diff --git a/static/data/abs/hcp_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hcp_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 3f911a0e..00000000 --- a/static/data/abs/hcp_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : \ce{HCP} -# 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 \Sigma^+ 1 1 \Sigma^- _ 4.85 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 5.15 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.45 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 4.22 _ _ false diff --git a/static/data/abs/hcp_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/hcp_CC3_aug-cc-pV5Z.dat similarity index 97% rename from static/data/abs/hcp_CC3(FC)_aug-cc-pV5Z.dat rename to static/data/abs/hcp_CC3_aug-cc-pV5Z.dat index 93d59601..6ba81a56 100644 --- a/static/data/abs/hcp_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/hcp_CC3_aug-cc-pV5Z.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HCP} # Comment : # code : -# method : CC3(FC),aug-cc-pV5Z +# method : CC3,aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/hcp_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hcp_CC3_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/hcp_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/hcp_CC3_aug-cc-pVQZ.dat index 0731e96f..62aee896 100644 --- a/static/data/abs/hcp_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hcp_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HCP} # Comment : # code : -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/hcp_TBE_CBS.dat b/static/data/abs/hcp_TBE(Full)_CBS.dat similarity index 97% rename from static/data/abs/hcp_TBE_CBS.dat rename to static/data/abs/hcp_TBE(Full)_CBS.dat index f13b81d3..e384058a 100644 --- a/static/data/abs/hcp_TBE_CBS.dat +++ b/static/data/abs/hcp_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HCP} # Comment : # code : -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/hcp_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hcp_TBE_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/hcp_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/hcp_TBE_aug-cc-pVTZ.dat index 0fa88264..c00d8cea 100644 --- a/static/data/abs/hcp_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HCP} # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/hoc_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hoc_TBE_aug-cc-pVTZ.dat similarity index 95% rename from static/data/abs/hoc_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/hoc_TBE_aug-cc-pVTZ.dat index bc05d71a..18989877 100644 --- a/static/data/abs/hoc_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hoc_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HOC} # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/hpo_CC3(FC)_6-31+G(d).dat b/static/data/abs/hpo_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index b6ce6f09..00000000 --- a/static/data/abs/hpo_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HPO} -# 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^\prime 1 1 A^{\prime\prime} _ 2.49 _ _ false diff --git a/static/data/abs/hpo_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hpo_CC3(FC)_aug-cc-pVQZ.dat deleted file mode 100644 index 9d931708..00000000 --- a/static/data/abs/hpo_CC3(FC)_aug-cc-pVQZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HPO} -# 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^\prime 1 1 A^{\prime\prime} _ 2.47 _ _ false diff --git a/static/data/abs/hpo_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hpo_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 820d24cb..00000000 --- a/static/data/abs/hpo_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HPO} -# 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^\prime 1 1 A^{\prime\prime} _ 2.46 _ _ false diff --git a/static/data/abs/hpo_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/hpo_CC3_aug-cc-pV5Z.dat similarity index 95% rename from static/data/abs/hpo_CC3(FC)_aug-cc-pV5Z.dat rename to static/data/abs/hpo_CC3_aug-cc-pV5Z.dat index 471b8f3a..aa67428e 100644 --- a/static/data/abs/hpo_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/hpo_CC3_aug-cc-pV5Z.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HPO} # Comment : # code : -# method : CC3(FC),aug-cc-pV5Z +# method : CC3,aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/hpo_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hpo_CC3_aug-cc-pVQZ.dat similarity index 95% rename from static/data/abs/hpo_CC3(FC)_aug-cc-pVDZ.dat rename to static/data/abs/hpo_CC3_aug-cc-pVQZ.dat index 0e454dd3..7a6b1fab 100644 --- a/static/data/abs/hpo_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/hpo_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HPO} # Comment : # code : -# method : CC3(FC),aug-cc-pVDZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/hpo_TBE_CBS.dat b/static/data/abs/hpo_TBE(Full)_CBS.dat similarity index 96% rename from static/data/abs/hpo_TBE_CBS.dat rename to static/data/abs/hpo_TBE(Full)_CBS.dat index 885d38fc..957c99c1 100644 --- a/static/data/abs/hpo_TBE_CBS.dat +++ b/static/data/abs/hpo_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HPO} # Comment : # code : -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/hpo_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hpo_TBE_aug-cc-pVTZ.dat similarity index 95% rename from static/data/abs/hpo_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/hpo_TBE_aug-cc-pVTZ.dat index 82c39dd7..c5bd10de 100644 --- a/static/data/abs/hpo_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HPO} # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/hps_CC3(FC)_6-31+G(d).dat b/static/data/abs/hps_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index ab817530..00000000 --- a/static/data/abs/hps_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HPS} -# 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^\prime 1 1 A^{\prime\prime} _ 1.57 _ _ false diff --git a/static/data/abs/hps_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hps_CC3(FC)_aug-cc-pVQZ.dat deleted file mode 100644 index c172eab4..00000000 --- a/static/data/abs/hps_CC3(FC)_aug-cc-pVQZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HPS} -# 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^\prime 1 1 A^{\prime\prime} _ 1.60 _ _ false diff --git a/static/data/abs/hps_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hps_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 76ebda03..00000000 --- a/static/data/abs/hps_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HPS} -# 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^\prime 1 1 A^{\prime\prime} _ 1.59 _ _ false diff --git a/static/data/abs/hps_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/hps_CC3_aug-cc-pV5Z.dat similarity index 95% rename from static/data/abs/hps_CC3(FC)_aug-cc-pV5Z.dat rename to static/data/abs/hps_CC3_aug-cc-pV5Z.dat index add4e584..957cf07b 100644 --- a/static/data/abs/hps_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/hps_CC3_aug-cc-pV5Z.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HPS} # Comment : # code : -# method : CC3(FC),aug-cc-pV5Z +# method : CC3,aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/hps_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hps_CC3_aug-cc-pVQZ.dat similarity index 95% rename from static/data/abs/hps_CC3(FC)_aug-cc-pVDZ.dat rename to static/data/abs/hps_CC3_aug-cc-pVQZ.dat index e7f7d99f..712c58c2 100644 --- a/static/data/abs/hps_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/hps_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HPS} # Comment : # code : -# method : CC3(FC),aug-cc-pVDZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/hps_TBE_CBS.dat b/static/data/abs/hps_TBE(Full)_CBS.dat similarity index 96% rename from static/data/abs/hps_TBE_CBS.dat rename to static/data/abs/hps_TBE(Full)_CBS.dat index a14d6a93..b2c07ae1 100644 --- a/static/data/abs/hps_TBE_CBS.dat +++ b/static/data/abs/hps_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HPS} # Comment : # code : -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/hps_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hps_TBE_aug-cc-pVTZ.dat similarity index 95% rename from static/data/abs/hps_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/hps_TBE_aug-cc-pVTZ.dat index b3092e8e..3ae74806 100644 --- a/static/data/abs/hps_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HPS} # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/hsif_CC3(FC)_6-31+G(d).dat b/static/data/abs/hsif_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index b070a901..00000000 --- a/static/data/abs/hsif_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HSiF} -# 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^\prime 1 1 A^{\prime\prime} _ 3.09 _ _ false diff --git a/static/data/abs/hsif_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hsif_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index dba7ca8d..00000000 --- a/static/data/abs/hsif_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HSiF} -# 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^\prime 1 1 A^{\prime\prime} _ 3.08 _ _ false diff --git a/static/data/abs/hsif_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hsif_CC3(FC)_aug-cc-pVQZ.dat deleted file mode 100644 index 8c14400e..00000000 --- a/static/data/abs/hsif_CC3(FC)_aug-cc-pVQZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HSiF} -# 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^\prime 1 1 A^{\prime\prime} _ 3.07 _ _ false diff --git a/static/data/abs/hsif_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/hsif_CC3_aug-cc-pV5Z.dat similarity index 95% rename from static/data/abs/hsif_CC3(FC)_aug-cc-pV5Z.dat rename to static/data/abs/hsif_CC3_aug-cc-pV5Z.dat index a2399516..621cdc1d 100644 --- a/static/data/abs/hsif_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/hsif_CC3_aug-cc-pV5Z.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HSiF} # Comment : # code : -# method : CC3(FC),aug-cc-pV5Z +# method : CC3,aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/hsif_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hsif_CC3_aug-cc-pVQZ.dat similarity index 95% rename from static/data/abs/hsif_CC3(FC)_aug-cc-pVTZ.dat rename to static/data/abs/hsif_CC3_aug-cc-pVQZ.dat index d9e60ffa..3456c24c 100644 --- a/static/data/abs/hsif_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HSiF} # Comment : # code : -# method : CC3(FC),aug-cc-pVTZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/hsif_TBE_CBS.dat b/static/data/abs/hsif_TBE(Full)_CBS.dat similarity index 96% rename from static/data/abs/hsif_TBE_CBS.dat rename to static/data/abs/hsif_TBE(Full)_CBS.dat index 0b223c24..a10a892e 100644 --- a/static/data/abs/hsif_TBE_CBS.dat +++ b/static/data/abs/hsif_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HSiF} # Comment : # code : -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/hsif_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hsif_TBE_aug-cc-pVTZ.dat similarity index 95% rename from static/data/abs/hsif_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/hsif_TBE_aug-cc-pVTZ.dat index 207e1bb6..2ae89a58 100644 --- a/static/data/abs/hsif_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{HSiF} # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 0c82778a..00000000 --- a/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Hydrogen chloride -# 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{CT}) 7.82 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat deleted file mode 100644 index 4725484a..00000000 --- a/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Hydrogen chloride -# 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{CT}) 7.89 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 49bfe474..00000000 --- a/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Hydrogen chloride -# 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{CT}) 7.84 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVQZ.dat similarity index 95% rename from static/data/abs/hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat rename to static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVQZ.dat index 99c75c97..49e746d2 100644 --- a/static/data/abs/hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen chloride # Comment : # code : Dalton -# method : CC3(FC),t-aug-cc-pVQZ +# method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVTZ.dat similarity index 95% rename from static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat rename to static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVTZ.dat index 92d9037f..c57db970 100644 --- a/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen chloride # 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 diff --git a/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3_t-aug-cc-pVQZ.dat similarity index 95% rename from static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat rename to static/data/abs/hydrogen_chloride_CC3_t-aug-cc-pVQZ.dat index d4038f08..2498c014 100644 --- a/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3_t-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen chloride # Comment : # code : Dalton -# method : CC3(FC),d-aug-cc-pVQZ +# method : CC3,t-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVDZ.dat similarity index 95% rename from static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/hydrogen_chloride_FCI_aug-cc-pVDZ.dat index 1e1bd44d..e3995843 100644 --- a/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVDZ.dat @@ -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 diff --git a/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVQZ.dat similarity index 95% rename from static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVQZ.dat rename to static/data/abs/hydrogen_chloride_FCI_aug-cc-pVQZ.dat index 34db1666..183aa545 100644 --- a/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVQZ.dat @@ -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 diff --git a/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVTZ.dat similarity index 95% rename from static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/hydrogen_chloride_FCI_aug-cc-pVTZ.dat index eba3b521..d0175cb7 100644 --- a/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/hydrogen_chloride_TBE_CBS.dat b/static/data/abs/hydrogen_chloride_TBE(Full)_CBS.dat similarity index 96% rename from static/data/abs/hydrogen_chloride_TBE_CBS.dat rename to static/data/abs/hydrogen_chloride_TBE(Full)_CBS.dat index 2203a6cf..ef43c98c 100644 --- a/static/data/abs/hydrogen_chloride_TBE_CBS.dat +++ b/static/data/abs/hydrogen_chloride_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen chloride # Comment : # code : MRCC -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/hydrogen_chloride_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_TBE_aug-cc-pVTZ.dat similarity index 95% rename from static/data/abs/hydrogen_chloride_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/hydrogen_chloride_TBE_aug-cc-pVTZ.dat index 8d957853..d576a035 100644 --- a/static/data/abs/hydrogen_chloride_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen chloride # 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 diff --git a/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 25228143..00000000 --- a/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Hydrogen sulfide -# 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 4p) 6.29 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.10 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.91 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.75 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat deleted file mode 100644 index 5fd29d7b..00000000 --- a/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Hydrogen sulfide -# 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 4p) 6.16 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.29 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.80 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.93 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index a7766267..00000000 --- a/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Hydrogen sulfide -# 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 4p) 6.19 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.24 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.82 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.88 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat rename to static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVQZ.dat index ff36a8f0..7912028e 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen sulfide # Comment : # code : Dalton -# method : CC3(FC),t-aug-cc-pVQZ +# method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat rename to static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVTZ.dat index 21c093f0..200e6625 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen sulfide # 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 diff --git a/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3_t-aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat rename to static/data/abs/hydrogen_sulfide_CC3_t-aug-cc-pVQZ.dat index fc944622..2477855c 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3_t-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen sulfide # Comment : # code : Dalton -# method : CC3(FC),d-aug-cc-pVQZ +# method : CC3,t-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_FCI_aug-cc-pVDZ.dat similarity index 97% rename from static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/hydrogen_sulfide_FCI_aug-cc-pVDZ.dat index ad0de647..fdae0c31 100644 --- a/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_sulfide_FCI_aug-cc-pVDZ.dat @@ -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 diff --git a/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_FCI_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVQZ.dat rename to static/data/abs/hydrogen_sulfide_FCI_aug-cc-pVQZ.dat index 68ba203d..ba0fff21 100644 --- a/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_FCI_aug-cc-pVQZ.dat @@ -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 diff --git a/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_FCI_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/hydrogen_sulfide_FCI_aug-cc-pVTZ.dat index a55b8be7..2bcda25e 100644 --- a/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_FCI_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/hydrogen_sulfide_TBE_CBS.dat b/static/data/abs/hydrogen_sulfide_TBE(Full)_CBS.dat similarity index 97% rename from static/data/abs/hydrogen_sulfide_TBE_CBS.dat rename to static/data/abs/hydrogen_sulfide_TBE(Full)_CBS.dat index 12acd04a..f9c2c665 100644 --- a/static/data/abs/hydrogen_sulfide_TBE_CBS.dat +++ b/static/data/abs/hydrogen_sulfide_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen sulfide # Comment : # code : MRCC -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/hydrogen_sulfide_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_TBE_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/hydrogen_sulfide_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/hydrogen_sulfide_TBE_aug-cc-pVTZ.dat index ca5152e3..c1eeb2f4 100644 --- a/static/data/abs/hydrogen_sulfide_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen sulfide # 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 diff --git a/static/data/abs/imidazole_CC3(FC)_6-31+G(d).dat b/static/data/abs/imidazole_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index e67f92ef..00000000 --- a/static/data/abs/imidazole_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,18 +0,0 @@ -# Molecule : Imidazole -# 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} (\pi \rightarrow 3s) 5.77 _ _ false - 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.66 _ _ false - 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow 3p) 7.04 _ _ false - 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.83 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.72 _ _ false - 1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.88 _ _ false - 1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.48 _ _ false diff --git a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index a51c7125..00000000 --- a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,18 +0,0 @@ -# Molecule : Imidazole -# 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} (\pi \rightarrow 3s) 5.60 _ _ false - 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.43 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.42 _ _ false - 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow 3p) 6.93 _ _ false - 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.57 _ _ false - 1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.37 _ _ false diff --git a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index c27221bc..00000000 --- a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,18 +0,0 @@ -# Molecule : Imidazole -# 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} (\pi \rightarrow 3s) 5.71 _ _ false - 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow 3p) 6.87 _ _ false - 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.67 _ _ false - 1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.74 _ _ false - 1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.33 _ _ false diff --git a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/imidazole_CC3_aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/imidazole_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/imidazole_CC3_aug-cc-pVQZ.dat index 24a29ddc..4b3ee6af 100644 --- a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/imidazole_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Imidazole # 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 diff --git a/static/data/abs/imidazole_TBE_CBS.dat b/static/data/abs/imidazole_TBE(Full)_CBS.dat similarity index 98% rename from static/data/abs/imidazole_TBE_CBS.dat rename to static/data/abs/imidazole_TBE(Full)_CBS.dat index ff3dcafb..2ef5f007 100644 --- a/static/data/abs/imidazole_TBE_CBS.dat +++ b/static/data/abs/imidazole_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Imidazole # Comment : # code : -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/imidazole_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/imidazole_TBE_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/imidazole_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/imidazole_TBE_aug-cc-pVTZ.dat index 68096725..df2dc667 100644 --- a/static/data/abs/imidazole_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Imidazole # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/isobutene_CC3(FC)_6-31+G(d).dat b/static/data/abs/isobutene_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index e422312b..00000000 --- a/static/data/abs/isobutene_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Isobutene -# 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 B_1 (\pi \rightarrow 3s) 6.77 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.16 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.52 _ _ false diff --git a/static/data/abs/isobutene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/isobutene_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index e789ea15..00000000 --- a/static/data/abs/isobutene_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Isobutene -# 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 B_1 (\pi \rightarrow 3s) 6.39 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.54 _ _ false diff --git a/static/data/abs/isobutene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index cb27a337..00000000 --- a/static/data/abs/isobutene_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Isobutene -# 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 B_1 (\pi \rightarrow 3s) 6.45 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.53 _ _ false diff --git a/static/data/abs/isobutene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/isobutene_CC3_aug-cc-pVQZ.dat similarity index 96% rename from static/data/abs/isobutene_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/isobutene_CC3_aug-cc-pVQZ.dat index 29f7c3fc..bc7d6622 100644 --- a/static/data/abs/isobutene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/isobutene_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Isobutene # 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 diff --git a/static/data/abs/isobutene_TBE_CBS.dat b/static/data/abs/isobutene_TBE(Full)_CBS.dat similarity index 97% rename from static/data/abs/isobutene_TBE_CBS.dat rename to static/data/abs/isobutene_TBE(Full)_CBS.dat index cbbb96ab..37f6cb28 100644 --- a/static/data/abs/isobutene_TBE_CBS.dat +++ b/static/data/abs/isobutene_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Isobutene # Comment : # code : -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/isobutene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/isobutene_TBE_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/isobutene_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/isobutene_TBE_aug-cc-pVTZ.dat index 35d0b5c1..d8b18060 100644 --- a/static/data/abs/isobutene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Isobutene # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 7d34d757..00000000 --- a/static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Ketene -# 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 (\pi \rightarrow \pi^\star) 3.89 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.83 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.05 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.79 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.62 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.63 _ _ false - 1 1 A_1 2 3 A_2 (\pi \rightarrow 3p) 7.01 _ _ false diff --git a/static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index b4f11f31..00000000 --- a/static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Ketene -# 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 (\pi \rightarrow \pi^\star) 3.88 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.96 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.16 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.78 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.76 _ _ false - 1 1 A_1 2 3 A_2 (\pi \rightarrow 3p) 7.12 _ _ false diff --git a/static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/ketene_CC3_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/ketene_CC3_aug-cc-pVQZ.dat index a613f72f..0efcf83d 100644 --- a/static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/ketene_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Ketene # 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 diff --git a/static/data/abs/ketene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/ketene_FCI_aug-cc-pVDZ.dat similarity index 98% rename from static/data/abs/ketene_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/ketene_FCI_aug-cc-pVDZ.dat index fa00cba3..308a4c4a 100644 --- a/static/data/abs/ketene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/ketene_FCI_aug-cc-pVDZ.dat @@ -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 diff --git a/static/data/abs/ketene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/ketene_FCI_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/ketene_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/ketene_FCI_aug-cc-pVTZ.dat index 253c7f4f..f16876ce 100644 --- a/static/data/abs/ketene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_FCI_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/ketene_TBE_CBS.dat b/static/data/abs/ketene_TBE(Full)_CBS.dat similarity index 98% rename from static/data/abs/ketene_TBE_CBS.dat rename to static/data/abs/ketene_TBE(Full)_CBS.dat index 09c28837..aa9d4618 100644 --- a/static/data/abs/ketene_TBE_CBS.dat +++ b/static/data/abs/ketene_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Ketene # Comment : # code : MRCC -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/ketene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/ketene_TBE_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/ketene_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/ketene_TBE_aug-cc-pVTZ.dat index ebb00618..59686af4 100644 --- a/static/data/abs/ketene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Ketene # 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 diff --git a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index d8b06967..00000000 --- a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Methanimine -# 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) 5.26 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 5357734e..00000000 --- a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Methanimine -# 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) 5.20 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3_aug-cc-pVQZ.dat similarity index 96% rename from static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/methanimine_CC3_aug-cc-pVQZ.dat index 53a76558..7293ed28 100644 --- a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/methanimine_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Methanimine # 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 diff --git a/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3_d-aug-cc-pVQZ.dat similarity index 96% rename from static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat rename to static/data/abs/methanimine_CC3_d-aug-cc-pVQZ.dat index 0a2117ea..e98a2560 100644 --- a/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/methanimine_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Methanimine # 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 diff --git a/static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat b/static/data/abs/methanimine_FCI_aug-cc-pVDZ.dat similarity index 96% rename from static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/methanimine_FCI_aug-cc-pVDZ.dat index 50f98f57..761a3d71 100644 --- a/static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/methanimine_FCI_aug-cc-pVDZ.dat @@ -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 diff --git a/static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat b/static/data/abs/methanimine_FCI_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/methanimine_FCI_aug-cc-pVTZ.dat index ea3e7453..59ab6840 100644 --- a/static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_FCI_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/methanimine_TBE_CBS.dat b/static/data/abs/methanimine_TBE(Full)_CBS.dat similarity index 96% rename from static/data/abs/methanimine_TBE_CBS.dat rename to static/data/abs/methanimine_TBE(Full)_CBS.dat index e3aa3714..19eb82bc 100644 --- a/static/data/abs/methanimine_TBE_CBS.dat +++ b/static/data/abs/methanimine_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Methanimine # Comment : # code : MRCC -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/methanimine_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_TBE_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/methanimine_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/methanimine_TBE_aug-cc-pVTZ.dat index 4f01c55a..bd93a14a 100644 --- a/static/data/abs/methanimine_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Methanimine # 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 diff --git a/static/data/abs/methylenecyclopropene_CC3(FC)_6-31+G(d).dat b/static/data/abs/methylenecyclopropene_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 566e69b9..00000000 --- a/static/data/abs/methylenecyclopropene_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Methylenecyclopropene -# 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 B_2 (\pi \rightarrow \pi^\star) 4.38 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.65 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.97 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.17 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.50 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 574f257b..00000000 --- a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Methylenecyclopropene -# 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 B_2 (\pi \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.35 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.86 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.15 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.49 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index b026f435..00000000 --- a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Methylenecyclopropene -# 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 B_2 (\pi \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.44 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.95 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.13 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.50 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/methylenecyclopropene_CC3_aug-cc-pV5Z.dat similarity index 97% rename from static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pV5Z.dat rename to static/data/abs/methylenecyclopropene_CC3_aug-cc-pV5Z.dat index 147a3c08..1b6f2319 100644 --- a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/methylenecyclopropene_CC3_aug-cc-pV5Z.dat @@ -1,7 +1,7 @@ # Molecule : Methylenecyclopropene # Comment : # code : CFOUR -# method : CC3(FC),aug-cc-pV5Z +# method : CC3,aug-cc-pV5Z # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/methylenecyclopropene_CC3_aug-cc-pVQZ.dat index 86a36c94..6dceb081 100644 --- a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Methylenecyclopropene # 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 diff --git a/static/data/abs/methylenecyclopropene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/methylenecyclopropene_CC3_d-aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/methylenecyclopropene_CC3(FC)_d-aug-cc-pVQZ.dat rename to static/data/abs/methylenecyclopropene_CC3_d-aug-cc-pVQZ.dat index 141772ac..c5ce5edc 100644 --- a/static/data/abs/methylenecyclopropene_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/methylenecyclopropene_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Methylenecyclopropene # 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 diff --git a/static/data/abs/methylenecyclopropene_TBE_CBS.dat b/static/data/abs/methylenecyclopropene_TBE(Full)_CBS.dat similarity index 98% rename from static/data/abs/methylenecyclopropene_TBE_CBS.dat rename to static/data/abs/methylenecyclopropene_TBE(Full)_CBS.dat index cbec3668..cae9dbaa 100644 --- a/static/data/abs/methylenecyclopropene_TBE_CBS.dat +++ b/static/data/abs/methylenecyclopropene_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Methylenecyclopropene # Comment : # code : -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/methylenecyclopropene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_TBE_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/methylenecyclopropene_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/methylenecyclopropene_TBE_aug-cc-pVTZ.dat index f8791e8e..c023531c 100644 --- a/static/data/abs/methylenecyclopropene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Methylenecyclopropene # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/nco_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/nco_TBE_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/nco_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/nco_TBE_aug-cc-pVTZ.dat index e5f26941..90279c35 100644 --- a/static/data/abs/nco_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/nco_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{NCO} # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/nh2_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/nh2_TBE_aug-cc-pVTZ.dat similarity index 95% rename from static/data/abs/nh2_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/nh2_TBE_aug-cc-pVTZ.dat index fd63a60f..1be1b74d 100644 --- a/static/data/abs/nh2_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/nh2_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{NH2} # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/nitromethyl_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/nitromethyl_TBE_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/nitromethyl_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/nitromethyl_TBE_aug-cc-pVTZ.dat index c8bb7968..942f1053 100644 --- a/static/data/abs/nitromethyl_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitromethyl_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Nitromethyl # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 1a60696f..00000000 --- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Nitrosomethane -# 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) 2.00 _ _ false - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.75 _ _ true - 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s/3p) 6.20 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.13 _ _ false - 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 767c158d..00000000 --- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Nitrosomethane -# 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) 1.96 _ _ false - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.76 _ _ true - 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s/3p) 6.31 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.14 _ _ false - 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.51 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ.dat index a586a6d7..f9bff9cc 100644 --- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Nitrosomethane # 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 diff --git a/static/data/abs/nitrosomethane_exFCI_6-31+G(d)_double.dat b/static/data/abs/nitrosomethane_FCI_6-31+G(d)_double.dat similarity index 96% rename from static/data/abs/nitrosomethane_exFCI_6-31+G(d)_double.dat rename to static/data/abs/nitrosomethane_FCI_6-31+G(d)_double.dat index c5c97b96..c0edce74 100644 --- a/static/data/abs/nitrosomethane_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/nitrosomethane_FCI_6-31+G(d)_double.dat @@ -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 diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_FCI_aug-cc-pVDZ.dat similarity index 97% rename from static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/nitrosomethane_FCI_aug-cc-pVDZ.dat index 4efebace..18cada9f 100644 --- a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_FCI_aug-cc-pVDZ.dat @@ -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 diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/nitrosomethane_FCI_aug-cc-pVDZ_double.dat similarity index 95% rename from static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ_double.dat rename to static/data/abs/nitrosomethane_FCI_aug-cc-pVDZ_double.dat index 4cfb34a9..21622ac2 100644 --- a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitrosomethane_FCI_aug-cc-pVDZ_double.dat @@ -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 diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_FCI_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/nitrosomethane_FCI_aug-cc-pVTZ.dat index 2ee057da..1e9f439b 100644 --- a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_FCI_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/nitrosomethane_FCI_aug-cc-pVTZ_double.dat similarity index 95% rename from static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ_double.dat rename to static/data/abs/nitrosomethane_FCI_aug-cc-pVTZ_double.dat index 375dc737..35bb3d43 100644 --- a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitrosomethane_FCI_aug-cc-pVTZ_double.dat @@ -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 diff --git a/static/data/abs/nitrosomethane_TBE_CBS.dat b/static/data/abs/nitrosomethane_TBE(Full)_CBS.dat similarity index 97% rename from static/data/abs/nitrosomethane_TBE_CBS.dat rename to static/data/abs/nitrosomethane_TBE(Full)_CBS.dat index 37e35918..f33a10ec 100644 --- a/static/data/abs/nitrosomethane_TBE_CBS.dat +++ b/static/data/abs/nitrosomethane_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Nitrosomethane # Comment : # code : MRCC -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_TBE_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/nitrosomethane_TBE_aug-cc-pVTZ.dat index 9c0d462c..4ccfc34f 100644 --- a/static/data/abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Nitrosomethane # 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 diff --git a/static/data/abs/nitroxyl_exFCI_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_FCI_6-31+G(d)_double.dat similarity index 96% rename from static/data/abs/nitroxyl_exFCI_6-31+G(d)_double.dat rename to static/data/abs/nitroxyl_FCI_6-31+G(d)_double.dat index 1b8eafd8..c9046d0e 100644 --- a/static/data/abs/nitroxyl_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/nitroxyl_FCI_6-31+G(d)_double.dat @@ -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 diff --git a/static/data/abs/nitroxyl_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/nitroxyl_FCI_aug-cc-pVDZ_double.dat similarity index 95% rename from static/data/abs/nitroxyl_exFCI_aug-cc-pVDZ_double.dat rename to static/data/abs/nitroxyl_FCI_aug-cc-pVDZ_double.dat index e2aae64a..146013a2 100644 --- a/static/data/abs/nitroxyl_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitroxyl_FCI_aug-cc-pVDZ_double.dat @@ -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 diff --git a/static/data/abs/nitroxyl_exFCI_aug-cc-pVQZ_double.dat b/static/data/abs/nitroxyl_FCI_aug-cc-pVQZ_double.dat similarity index 95% rename from static/data/abs/nitroxyl_exFCI_aug-cc-pVQZ_double.dat rename to static/data/abs/nitroxyl_FCI_aug-cc-pVQZ_double.dat index c8503d86..f94fe51c 100644 --- a/static/data/abs/nitroxyl_exFCI_aug-cc-pVQZ_double.dat +++ b/static/data/abs/nitroxyl_FCI_aug-cc-pVQZ_double.dat @@ -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 diff --git a/static/data/abs/nitroxyl_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/nitroxyl_FCI_aug-cc-pVTZ_double.dat similarity index 95% rename from static/data/abs/nitroxyl_exFCI_aug-cc-pVTZ_double.dat rename to static/data/abs/nitroxyl_FCI_aug-cc-pVTZ_double.dat index 0d09275a..3dd9ed53 100644 --- a/static/data/abs/nitroxyl_exFCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitroxyl_FCI_aug-cc-pVTZ_double.dat @@ -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 diff --git a/static/data/abs/no_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/no_TBE_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/no_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/no_TBE_aug-cc-pVTZ.dat index a362ce2e..c8cecd8d 100644 --- a/static/data/abs/no_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/no_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{NO} # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/oh_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/oh_TBE_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/oh_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/oh_TBE_aug-cc-pVTZ.dat index 12017820..f45c30c5 100644 --- a/static/data/abs/oh_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/oh_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{OH} # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/ph2_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/ph2_TBE_aug-cc-pVTZ.dat similarity index 95% rename from static/data/abs/ph2_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/ph2_TBE_aug-cc-pVTZ.dat index 95af3515..c2f991fb 100644 --- a/static/data/abs/ph2_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ph2_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{PH2} # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/propynal_CC3(FC)_6-31+G(d).dat b/static/data/abs/propynal_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 9602d241..00000000 --- a/static/data/abs/propynal_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Propynal -# 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) 3.90 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.69 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.56 _ _ false - 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.46 _ _ false diff --git a/static/data/abs/propynal_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/propynal_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index cc4905f4..00000000 --- a/static/data/abs/propynal_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Propynal -# 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) 3.85 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.50 _ _ false - 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.40 _ _ false diff --git a/static/data/abs/propynal_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/propynal_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 1be5ff41..00000000 --- a/static/data/abs/propynal_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Propynal -# 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) 3.82 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.51 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.49 _ _ false - 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.43 _ _ false diff --git a/static/data/abs/propynal_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/propynal_CC3_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/propynal_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/propynal_CC3_aug-cc-pVQZ.dat index cfd13b0a..f1055ea3 100644 --- a/static/data/abs/propynal_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/propynal_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Propynal # 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 diff --git a/static/data/abs/propynal_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/propynal_CC3_d-aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/propynal_CC3(FC)_d-aug-cc-pVQZ.dat rename to static/data/abs/propynal_CC3_d-aug-cc-pVQZ.dat index 8a3feac6..1331f773 100644 --- a/static/data/abs/propynal_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/propynal_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Propynal # 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 diff --git a/static/data/abs/propynal_TBE_CBS.dat b/static/data/abs/propynal_TBE(Full)_CBS.dat similarity index 97% rename from static/data/abs/propynal_TBE_CBS.dat rename to static/data/abs/propynal_TBE(Full)_CBS.dat index 52496f20..a3fd8901 100644 --- a/static/data/abs/propynal_TBE_CBS.dat +++ b/static/data/abs/propynal_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Propynal # Comment : # code : -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/propynal_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/propynal_TBE_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/propynal_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/propynal_TBE_aug-cc-pVTZ.dat index 10da7e3f..e41e58e8 100644 --- a/static/data/abs/propynal_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Propynal # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/pyrazine_CC3(FC)_6-31+G(d).dat b/static/data/abs/pyrazine_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 79a62b64..00000000 --- a/static/data/abs/pyrazine_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,27 +0,0 @@ -# Molecule : Pyrazine -# 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_{3u} (n \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.10 _ _ false - 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.86 _ _ false - 1 1 A_g 1 1 A_g (n \rightarrow 3s) 6.74 _ _ false - 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.87 _ _ false - 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.10 _ _ false - 1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.36 _ _ false - 1 1 A_g 2 1 B_{2u} (n \rightarrow 3p) 7.39 _ _ false - 1 1 A_g 2 1 B_{1u} (n \rightarrow 3p) 7.56 _ _ false - 1 1 A_g 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.19 _ _ false - 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 3.68 _ _ false - 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.56 _ _ false - 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.18 _ _ false - 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.38 _ _ false diff --git a/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index ad501cf6..00000000 --- a/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,27 +0,0 @@ -# Molecule : Pyrazine -# 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_{3u} (n \rightarrow \pi^\star) 4.19 _ _ false - 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 4.98 _ _ false - 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.07 _ _ false - 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A_g 1 1 A_g (n \rightarrow 3s) 6.54 _ _ false - 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false - 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.92 _ _ false - 1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.13 _ _ false - 1 1 A_g 2 1 B_{2u} (n \rightarrow 3p) 7.14 _ _ false - 1 1 A_g 2 1 B_{1u} (n \rightarrow 3p) 7.38 _ _ false - 1 1 A_g 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.99 _ _ false - 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 3.60 _ _ false - 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.40 _ _ false - 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.46 _ _ false - 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 4.93 _ _ false - 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.32 _ _ false diff --git a/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index efae0884..00000000 --- a/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,27 +0,0 @@ -# Molecule : Pyrazine -# 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_{3u} (n \rightarrow \pi^\star) 4.14 _ _ false - 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 4.97 _ _ false - 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.03 _ _ false - 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_g 1 1 A_g (n \rightarrow 3s) 6.66 _ _ false - 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.86 _ _ false - 1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.20 _ _ false - 1 1 A_g 2 1 B_{2u} (n \rightarrow 3p) 7.25 _ _ false - 1 1 A_g 2 1 B_{1u} (n \rightarrow 3p) 7.45 _ _ false - 1 1 A_g 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.94 _ _ false - 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 3.59 _ _ false - 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.40 _ _ false - 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 4.93 _ _ false - 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.29 _ _ false diff --git a/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/pyrazine_CC3_aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/pyrazine_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/pyrazine_CC3_aug-cc-pVQZ.dat index ad97423f..f7b1c95c 100644 --- a/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrazine_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Pyrazine # 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 diff --git a/static/data/abs/pyrazine_TBE_CBS.dat b/static/data/abs/pyrazine_TBE(Full)_CBS.dat similarity index 99% rename from static/data/abs/pyrazine_TBE_CBS.dat rename to static/data/abs/pyrazine_TBE(Full)_CBS.dat index 30dc8456..14165747 100644 --- a/static/data/abs/pyrazine_TBE_CBS.dat +++ b/static/data/abs/pyrazine_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Pyrazine # Comment : # code : -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/pyrazine_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_TBE_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/pyrazine_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/pyrazine_TBE_aug-cc-pVTZ.dat index d1eee1f6..11321d26 100644 --- a/static/data/abs/pyrazine_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Pyrazine # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/pyridazine_CC3(FC)_6-31+G(d).dat b/static/data/abs/pyridazine_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 3dd98b43..00000000 --- a/static/data/abs/pyridazine_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Pyridazine -# 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 B_1 (n \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.49 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.36 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.88 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.26 _ _ false - 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.96 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.27 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.19 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.93 _ _ false diff --git a/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 37fa5b16..00000000 --- a/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Pyridazine -# 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 B_1 (n \rightarrow \pi^\star) 3.86 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.33 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.80 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.06 _ _ false - 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.79 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.20 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.11 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.87 _ _ false diff --git a/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 08a8b270..00000000 --- a/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Pyridazine -# 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 B_1 (n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.37 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.74 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.17 _ _ false - 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.37 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.74 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.19 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.11 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.38 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.83 _ _ false diff --git a/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/pyridazine_CC3_aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/pyridazine_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/pyridazine_CC3_aug-cc-pVQZ.dat index 171cf5d4..4ef89c15 100644 --- a/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyridazine_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Pyridazine # 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 diff --git a/static/data/abs/pyridazine_TBE_CBS.dat b/static/data/abs/pyridazine_TBE(Full)_CBS.dat similarity index 98% rename from static/data/abs/pyridazine_TBE_CBS.dat rename to static/data/abs/pyridazine_TBE(Full)_CBS.dat index e683c0ee..e7340430 100644 --- a/static/data/abs/pyridazine_TBE_CBS.dat +++ b/static/data/abs/pyridazine_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Pyridazine # Comment : # code : -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/pyridazine_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_TBE_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/pyridazine_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/pyridazine_TBE_aug-cc-pVTZ.dat index ae006682..bf1a2f1a 100644 --- a/static/data/abs/pyridazine_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Pyridazine # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/pyridine_CC3(FC)_6-31+G(d).dat b/static/data/abs/pyridine_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index d84330ab..00000000 --- a/static/data/abs/pyridine_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,25 +0,0 @@ -# Molecule : Pyridine -# 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 B_1 (n \rightarrow \pi^\star) 5.12 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.55 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.84 _ _ false - 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.92 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.98 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.50 _ _ false - 1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.54 _ _ false - 1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 7.56 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.33 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.57 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.92 _ _ false - 1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.14 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.51 _ _ false - 1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.46 _ _ false diff --git a/static/data/abs/pyridine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/pyridine_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 6ad62db2..00000000 --- a/static/data/abs/pyridine_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,25 +0,0 @@ -# Molecule : Pyridine -# 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 B_1 (n \rightarrow \pi^\star) 5.01 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.21 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.41 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.64 _ _ false - 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.71 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.74 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.40 _ _ false - 1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.32 _ _ false - 1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 7.34 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.47 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.83 _ _ false - 1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.37 _ _ false - 1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.30 _ _ false diff --git a/static/data/abs/pyridine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 74bdee40..00000000 --- a/static/data/abs/pyridine_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,25 +0,0 @@ -# Molecule : Pyridine -# 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 B_1 (n \rightarrow \pi^\star) 4.96 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.40 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.63 _ _ false - 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.76 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.81 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.38 _ _ false - 1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.38 _ _ false - 1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 7.39 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.33 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.46 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.79 _ _ false - 1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.35 _ _ false - 1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.25 _ _ false diff --git a/static/data/abs/pyridine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/pyridine_CC3_aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/pyridine_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/pyridine_CC3_aug-cc-pVQZ.dat index 09686dc8..e008faaa 100644 --- a/static/data/abs/pyridine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyridine_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Pyridine # 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 diff --git a/static/data/abs/pyridine_TBE_CBS.dat b/static/data/abs/pyridine_TBE(Full)_CBS.dat similarity index 99% rename from static/data/abs/pyridine_TBE_CBS.dat rename to static/data/abs/pyridine_TBE(Full)_CBS.dat index 19daa361..69c95598 100644 --- a/static/data/abs/pyridine_TBE_CBS.dat +++ b/static/data/abs/pyridine_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Pyridine # Comment : # code : -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/pyridine_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyridine_TBE_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/pyridine_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/pyridine_TBE_aug-cc-pVTZ.dat index 14869cf2..bc2627d0 100644 --- a/static/data/abs/pyridine_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Pyridine # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/pyrimidine_CC3(FC)_6-31+G(d).dat b/static/data/abs/pyrimidine_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index a2e860a8..00000000 --- a/static/data/abs/pyrimidine_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Pyrimidine -# 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 B_1 (n \rightarrow \pi^\star) 4.58 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.99 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.47 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 6.07 _ _ false - 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.39 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.81 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.08 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.20 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.55 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.77 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.08 _ _ false diff --git a/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index e5b994df..00000000 --- a/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Pyrimidine -# 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 B_1 (n \rightarrow \pi^\star) 4.48 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.44 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.98 _ _ false - 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.29 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.61 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.93 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.12 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.56 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.67 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.00 _ _ false diff --git a/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 6a1b5687..00000000 --- a/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Pyrimidine -# 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 B_1 (n \rightarrow \pi^\star) 4.44 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.86 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.41 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.93 _ _ false - 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.26 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.72 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.87 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.10 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.55 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.66 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.96 _ _ false diff --git a/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/pyrimidine_CC3_aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/pyrimidine_CC3_aug-cc-pVQZ.dat index 02f7ac4c..e4ca2629 100644 --- a/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrimidine_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Pyrimidine # 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 diff --git a/static/data/abs/pyrimidine_TBE_CBS.dat b/static/data/abs/pyrimidine_TBE(Full)_CBS.dat similarity index 98% rename from static/data/abs/pyrimidine_TBE_CBS.dat rename to static/data/abs/pyrimidine_TBE(Full)_CBS.dat index b5cfcc13..0a29bccc 100644 --- a/static/data/abs/pyrimidine_TBE_CBS.dat +++ b/static/data/abs/pyrimidine_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Pyrimidine # Comment : # code : -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/pyrimidine_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_TBE_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/pyrimidine_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/pyrimidine_TBE_aug-cc-pVTZ.dat index dcf425d8..280f5ac8 100644 --- a/static/data/abs/pyrimidine_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Pyrimidine # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/pyrrole_CC3(FC)_6-31+G(d).dat b/static/data/abs/pyrrole_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index b746e601..00000000 --- a/static/data/abs/pyrrole_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Pyrrole -# 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 (\pi \rightarrow 3s) 5.25 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.99 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.27 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.33 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.43 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.20 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.59 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.22 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.54 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.91 _ _ false diff --git a/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index b537982a..00000000 --- a/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Pyrrole -# 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 (\pi \rightarrow 3s) 5.15 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.89 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 5.94 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.28 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.35 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.56 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.12 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.82 _ _ false diff --git a/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 86f6440d..00000000 --- a/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Pyrrole -# 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 (\pi \rightarrow 3s) 5.24 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.98 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.01 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.25 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.32 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.83 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.21 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.46 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.92 _ _ false diff --git a/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/pyrrole_CC3_aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/pyrrole_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/pyrrole_CC3_aug-cc-pVQZ.dat index 9e98fd80..bf8fadea 100644 --- a/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrrole_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Pyrrole # 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 diff --git a/static/data/abs/pyrrole_TBE_CBS.dat b/static/data/abs/pyrrole_TBE(Full)_CBS.dat similarity index 98% rename from static/data/abs/pyrrole_TBE_CBS.dat rename to static/data/abs/pyrrole_TBE(Full)_CBS.dat index 37efe4cf..5a384755 100644 --- a/static/data/abs/pyrrole_TBE_CBS.dat +++ b/static/data/abs/pyrrole_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Pyrrole # Comment : # code : -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/pyrrole_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_TBE_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/pyrrole_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/pyrrole_TBE_aug-cc-pVTZ.dat index 054a5123..aad8497e 100644 --- a/static/data/abs/pyrrole_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Pyrrole # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/sicl2_CC3(FC)_6-31+G(d).dat b/static/data/abs/sicl2_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index e55334c1..00000000 --- a/static/data/abs/sicl2_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : \ce{SiCl2} -# 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 _ 3.94 _ _ false - 1 1 A_1 1 3 B_1 _ 2.39 _ _ false diff --git a/static/data/abs/sicl2_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/sicl2_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 41899529..00000000 --- a/static/data/abs/sicl2_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : \ce{SiCl2} -# 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 _ 3.93 _ _ false - 1 1 A_1 1 3 B_1 _ 2.45 _ _ false diff --git a/static/data/abs/sicl2_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 4f230e66..00000000 --- a/static/data/abs/sicl2_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : \ce{SiCl2} -# 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 _ 3.90 _ _ false - 1 1 A_1 1 3 B_1 _ 2.48 _ _ false diff --git a/static/data/abs/sicl2_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/sicl2_CC3_aug-cc-pV5Z.dat similarity index 96% rename from static/data/abs/sicl2_CC3(FC)_aug-cc-pV5Z.dat rename to static/data/abs/sicl2_CC3_aug-cc-pV5Z.dat index cb45cae9..b5368525 100644 --- a/static/data/abs/sicl2_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/sicl2_CC3_aug-cc-pV5Z.dat @@ -1,7 +1,7 @@ # Molecule : \ce{SiCl2} # Comment : # code : -# method : CC3(FC),aug-cc-pV5Z +# method : CC3,aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/sicl2_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/sicl2_CC3_aug-cc-pVQZ.dat similarity index 96% rename from static/data/abs/sicl2_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/sicl2_CC3_aug-cc-pVQZ.dat index 54073fb8..5cd35f20 100644 --- a/static/data/abs/sicl2_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/sicl2_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{SiCl2} # Comment : # code : -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/sicl2_TBE_CBS.dat b/static/data/abs/sicl2_TBE(Full)_CBS.dat similarity index 96% rename from static/data/abs/sicl2_TBE_CBS.dat rename to static/data/abs/sicl2_TBE(Full)_CBS.dat index 1ad33a17..84d9fd68 100644 --- a/static/data/abs/sicl2_TBE_CBS.dat +++ b/static/data/abs/sicl2_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : \ce{SiCl2} # Comment : # code : -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/sicl2_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_TBE_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/sicl2_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/sicl2_TBE_aug-cc-pVTZ.dat index 094a8c13..c9203031 100644 --- a/static/data/abs/sicl2_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : \ce{SiCl2} # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/silylidene_CC3(FC)_6-31+G(d).dat b/static/data/abs/silylidene_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 75b54e46..00000000 --- a/static/data/abs/silylidene_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Silylidene -# 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 _ 2.14 _ _ false - 1 1 A_1 1 1 B_2 _ 3.88 _ _ false diff --git a/static/data/abs/silylidene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/silylidene_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 89c1ea06..00000000 --- a/static/data/abs/silylidene_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Silylidene -# 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 _ 2.18 _ _ false - 1 1 A_1 1 1 B_2 _ 3.81 _ _ false diff --git a/static/data/abs/silylidene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 36e3de75..00000000 --- a/static/data/abs/silylidene_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Silylidene -# 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 A_2 _ 2.15 _ _ false - 1 1 A_1 1 1 B_2 _ 3.78 _ _ false diff --git a/static/data/abs/silylidene_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/silylidene_CC3_aug-cc-pV5Z.dat similarity index 96% rename from static/data/abs/silylidene_CC3(FC)_aug-cc-pV5Z.dat rename to static/data/abs/silylidene_CC3_aug-cc-pV5Z.dat index 06bcdca7..11533eb4 100644 --- a/static/data/abs/silylidene_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/silylidene_CC3_aug-cc-pV5Z.dat @@ -1,7 +1,7 @@ # Molecule : Silylidene # Comment : # code : -# method : CC3(FC),aug-cc-pV5Z +# method : CC3,aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/silylidene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/silylidene_CC3_aug-cc-pVQZ.dat similarity index 96% rename from static/data/abs/silylidene_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/silylidene_CC3_aug-cc-pVQZ.dat index cc9f6967..056c2c6a 100644 --- a/static/data/abs/silylidene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/silylidene_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Silylidene # Comment : # code : -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/silylidene_TBE_CBS.dat b/static/data/abs/silylidene_TBE(Full)_CBS.dat similarity index 96% rename from static/data/abs/silylidene_TBE_CBS.dat rename to static/data/abs/silylidene_TBE(Full)_CBS.dat index 92dd4d67..52b32d0c 100644 --- a/static/data/abs/silylidene_TBE_CBS.dat +++ b/static/data/abs/silylidene_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Silylidene # Comment : # code : -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/silylidene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_TBE_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/silylidene_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/silylidene_TBE_aug-cc-pVTZ.dat index 51b0b82f..e63aef72 100644 --- a/static/data/abs/silylidene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Silylidene # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 11321cf2..00000000 --- a/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Streptocyanine-C1 -# Comment : -# code : -# 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 B_2 (\pi \rightarrow \pi^\star) 7.14 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.48 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 5425315a..00000000 --- a/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Streptocyanine-C1 -# Comment : -# code : -# 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 B_2 (\pi \rightarrow \pi^\star) 7.13 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.48 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVQZ.dat similarity index 96% rename from static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/streptocyanine-c1_CC3_aug-cc-pVQZ.dat index e4a949c1..0026dab7 100644 --- a/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Streptocyanine-C1 # Comment : # code : -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/streptocyanine-c1_exFCI_aug-cc-pVDZ.dat b/static/data/abs/streptocyanine-c1_FCI_aug-cc-pVDZ.dat similarity index 96% rename from static/data/abs/streptocyanine-c1_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/streptocyanine-c1_FCI_aug-cc-pVDZ.dat index f7936bdd..cd58f538 100644 --- a/static/data/abs/streptocyanine-c1_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/streptocyanine-c1_FCI_aug-cc-pVDZ.dat @@ -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 diff --git a/static/data/abs/streptocyanine-c1_exFCI_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_FCI_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/streptocyanine-c1_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/streptocyanine-c1_FCI_aug-cc-pVTZ.dat index 5cfae4df..b484bcd7 100644 --- a/static/data/abs/streptocyanine-c1_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_FCI_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/streptocyanine-c1_TBE_CBS.dat b/static/data/abs/streptocyanine-c1_TBE(Full)_CBS.dat similarity index 96% rename from static/data/abs/streptocyanine-c1_TBE_CBS.dat rename to static/data/abs/streptocyanine-c1_TBE(Full)_CBS.dat index 039ce3ad..753d259a 100644 --- a/static/data/abs/streptocyanine-c1_TBE_CBS.dat +++ b/static/data/abs/streptocyanine-c1_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Streptocyanine-C1 # Comment : # code : MRCC -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/streptocyanine-c1_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_TBE_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/streptocyanine-c1_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/streptocyanine-c1_TBE_aug-cc-pVTZ.dat index d8ad0b63..e1889df9 100644 --- a/static/data/abs/streptocyanine-c1_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Streptocyanine-C1 # 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 diff --git a/static/data/abs/tetrazine_CC3(FC)_6-31+G(d).dat b/static/data/abs/tetrazine_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 3bda8275..00000000 --- a/static/data/abs/tetrazine_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,29 +0,0 @@ -# Molecule : Tetrazine -# 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_{3u} (n \rightarrow \pi^\star) 2.53 _ _ false - 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 3.75 _ _ false - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ true - 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 5.01 _ _ false - 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.56 _ _ false - 1 1 A_g 2 1 A_u (n \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.64 _ _ true - 1 1 A_g 2 1 B_{2g} (n \rightarrow \pi^\star) 6.24 _ _ false - 1 1 A_g 2 1 B_{1g} (n \rightarrow \pi^\star) 7.04 _ _ false - 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 1.87 _ _ false - 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 3.48 _ _ false - 1 1 A_g 1 3 B_{1g} (n \rightarrow \pi^\star) 4.25 _ _ false - 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false - 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.65 _ _ false - 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_g 2 3 A_u (n \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ true - 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.51 _ _ false diff --git a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 198f6ab8..00000000 --- a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,29 +0,0 @@ -# Molecule : Tetrazine -# 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_{3u} (n \rightarrow \pi^\star) 2.49 _ _ false - 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 3.69 _ _ false - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ true - 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 4.97 _ _ false - 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.27 _ _ false - 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_g 2 1 A_u (n \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ true - 1 1 A_g 2 1 B_{2g} (n \rightarrow \pi^\star) 6.17 _ _ false - 1 1 A_g 2 1 B_{1g} (n \rightarrow \pi^\star) 6.98 _ _ false - 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 1.86 _ _ false - 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 3.43 _ _ false - 1 1 A_g 1 3 B_{1g} (n \rightarrow \pi^\star) 4.23 _ _ false - 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false - 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.58 _ _ false - 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.09 _ _ false - 1 1 A_g 2 3 A_u (n \rightarrow \pi^\star) 5.15 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.33 _ _ true - 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.46 _ _ false diff --git a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 029c3dea..00000000 --- a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,29 +0,0 @@ -# Molecule : Tetrazine -# 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_{3u} (n \rightarrow \pi^\star) 2.46 _ _ false - 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 3.67 _ _ false - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 6.21 _ _ true - 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 4.91 _ _ false - 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.46 _ _ false - 1 1 A_g 2 1 A_u (n \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ true - 1 1 A_g 2 1 B_{2g} (n \rightarrow \pi^\star) 6.13 _ _ false - 1 1 A_g 2 1 B_{1g} (n \rightarrow \pi^\star) 6.92 _ _ false - 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 1.85 _ _ false - 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 3.44 _ _ false - 1 1 A_g 1 3 B_{1g} (n \rightarrow \pi^\star) 4.20 _ _ false - 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false - 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A_g 2 3 A_u (n \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ true - 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.42 _ _ false diff --git a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/tetrazine_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/tetrazine_CC3_aug-cc-pVQZ.dat index 76fa88e0..7ff20395 100644 --- a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/tetrazine_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Tetrazine # 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 diff --git a/static/data/abs/tetrazine_TBE_CBS.dat b/static/data/abs/tetrazine_TBE(Full)_CBS.dat similarity index 99% rename from static/data/abs/tetrazine_TBE_CBS.dat rename to static/data/abs/tetrazine_TBE(Full)_CBS.dat index 36252179..30bd701c 100644 --- a/static/data/abs/tetrazine_TBE_CBS.dat +++ b/static/data/abs/tetrazine_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Tetrazine # Comment : # code : -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/tetrazine_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_TBE_aug-cc-pVTZ.dat similarity index 99% rename from static/data/abs/tetrazine_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/tetrazine_TBE_aug-cc-pVTZ.dat index a0eb928f..5ffa971f 100644 --- a/static/data/abs/tetrazine_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Tetrazine # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/thioacetone_CC3(FC)_6-31+G(d).dat b/static/data/abs/thioacetone_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index f4c040d3..00000000 --- a/static/data/abs/thioacetone_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Thioacetone -# 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) 2.58 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.65 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.09 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.59 _ _ false - 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.95 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.36 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.45 _ _ false diff --git a/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 8f67f0e4..00000000 --- a/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Thioacetone -# 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) 2.59 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.44 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.97 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.45 _ _ false - 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.54 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.36 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.51 _ _ false diff --git a/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 33ca766b..00000000 --- a/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Thioacetone -# 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) 2.55 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.55 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.90 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.51 _ _ false - 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.61 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.34 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.46 _ _ false diff --git a/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/thioacetone_CC3_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/thioacetone_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/thioacetone_CC3_aug-cc-pVQZ.dat index 8e631ba4..aee402a3 100644 --- a/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/thioacetone_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Thioacetone # 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 diff --git a/static/data/abs/thioacetone_TBE_CBS.dat b/static/data/abs/thioacetone_TBE(Full)_CBS.dat similarity index 98% rename from static/data/abs/thioacetone_TBE_CBS.dat rename to static/data/abs/thioacetone_TBE(Full)_CBS.dat index d1e07199..067a473c 100644 --- a/static/data/abs/thioacetone_TBE_CBS.dat +++ b/static/data/abs/thioacetone_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Thioacetone # Comment : # code : -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/thioacetone_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_TBE_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/thioacetone_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/thioacetone_TBE_aug-cc-pVTZ.dat index b85c58cf..7cda10a4 100644 --- a/static/data/abs/thioacetone_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Thioacetone # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index cb923deb..00000000 --- a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Thioformaldehyde -# 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 \pi^\star) 2.27 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.80 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.97 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.43 _ _ false - 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.64 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index e0c458cd..00000000 --- a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Thioformaldehyde -# 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 \pi^\star) 2.23 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.91 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.48 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.94 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.38 _ _ false - 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.72 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/thioformaldehyde_CC3_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/thioformaldehyde_CC3_aug-cc-pVQZ.dat index b727b9c0..31980f3a 100644 --- a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/thioformaldehyde_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Thioformaldehyde # 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 diff --git a/static/data/abs/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/thioformaldehyde_CC3_d-aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat rename to static/data/abs/thioformaldehyde_CC3_d-aug-cc-pVQZ.dat index 48e9f7c6..1e927b21 100644 --- a/static/data/abs/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/thioformaldehyde_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Thioformaldehyde # 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 diff --git a/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/abs/thioformaldehyde_FCI_aug-cc-pVDZ.dat similarity index 97% rename from static/data/abs/thioformaldehyde_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/thioformaldehyde_FCI_aug-cc-pVDZ.dat index 88d29c4c..817427ea 100644 --- a/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/thioformaldehyde_FCI_aug-cc-pVDZ.dat @@ -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 diff --git a/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_FCI_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/thioformaldehyde_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/thioformaldehyde_FCI_aug-cc-pVTZ.dat index 2dc9fd7a..04c61375 100644 --- a/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_FCI_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/thioformaldehyde_TBE_CBS.dat b/static/data/abs/thioformaldehyde_TBE(Full)_CBS.dat similarity index 98% rename from static/data/abs/thioformaldehyde_TBE_CBS.dat rename to static/data/abs/thioformaldehyde_TBE(Full)_CBS.dat index 1bdc05fa..22e37ee1 100644 --- a/static/data/abs/thioformaldehyde_TBE_CBS.dat +++ b/static/data/abs/thioformaldehyde_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Thioformaldehyde # Comment : # code : MRCC -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_TBE_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/thioformaldehyde_TBE_aug-cc-pVTZ.dat index 0f6a5ef1..f4862f2d 100644 --- a/static/data/abs/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Thioformaldehyde # 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 diff --git a/static/data/abs/thiophene_CC3(FC)_6-31+G(d).dat b/static/data/abs/thiophene_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 8de2cf22..00000000 --- a/static/data/abs/thiophene_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,22 +0,0 @@ -# Molecule : Thiophene -# 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 2 1 A_1 (\pi \rightarrow \pi^\star) 5.79 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.23 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.26 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.18 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.32 _ _ false - 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.62 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 7.50 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.90 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.00 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.20 _ _ false diff --git a/static/data/abs/thiophene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/thiophene_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 86444e14..00000000 --- a/static/data/abs/thiophene_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,22 +0,0 @@ -# Molecule : Thiophene -# 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 2 1 A_1 (\pi \rightarrow \pi^\star) 5.70 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.05 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.07 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.19 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.33 _ _ false - 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.42 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 7.41 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.96 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.82 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.01 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.01 _ _ false diff --git a/static/data/abs/thiophene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index cf284d2c..00000000 --- a/static/data/abs/thiophene_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,22 +0,0 @@ -# Molecule : Thiophene -# 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 2 1 A_1 (\pi \rightarrow \pi^\star) 5.65 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.96 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.14 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.14 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.25 _ _ false - 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.50 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.29 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 7.35 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.77 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.95 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.09 _ _ false diff --git a/static/data/abs/thiophene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/thiophene_CC3_aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/thiophene_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/thiophene_CC3_aug-cc-pVQZ.dat index 8183cc0b..a0d18777 100644 --- a/static/data/abs/thiophene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/thiophene_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Thiophene # 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 diff --git a/static/data/abs/thiophene_TBE_CBS.dat b/static/data/abs/thiophene_TBE(Full)_CBS.dat similarity index 98% rename from static/data/abs/thiophene_TBE_CBS.dat rename to static/data/abs/thiophene_TBE(Full)_CBS.dat index 5c67e344..7f4fd094 100644 --- a/static/data/abs/thiophene_TBE_CBS.dat +++ b/static/data/abs/thiophene_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Thiophene # Comment : # code : -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/thiophene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/thiophene_TBE_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/thiophene_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/thiophene_TBE_aug-cc-pVTZ.dat index aae71840..6e51c6f9 100644 --- a/static/data/abs/thiophene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Thiophene # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/thiopropynal_CC3(FC)_6-31+G(d).dat b/static/data/abs/thiopropynal_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 7c98663e..00000000 --- a/static/data/abs/thiopropynal_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Thiopropynal -# 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) 2.09 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.84 _ _ false diff --git a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index a369ea16..00000000 --- a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Thiopropynal -# 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) 2.09 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.83 _ _ false diff --git a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 37abee4a..00000000 --- a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Thiopropynal -# 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) 2.05 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.81 _ _ false diff --git a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/thiopropynal_CC3_aug-cc-pVQZ.dat similarity index 96% rename from static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/thiopropynal_CC3_aug-cc-pVQZ.dat index 6675a81a..7ffa3e22 100644 --- a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/thiopropynal_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Thiopropynal # 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 diff --git a/static/data/abs/thiopropynal_TBE_CBS.dat b/static/data/abs/thiopropynal_TBE(Full)_CBS.dat similarity index 96% rename from static/data/abs/thiopropynal_TBE_CBS.dat rename to static/data/abs/thiopropynal_TBE(Full)_CBS.dat index fa499258..12e0bdc8 100644 --- a/static/data/abs/thiopropynal_TBE_CBS.dat +++ b/static/data/abs/thiopropynal_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Thiopropynal # Comment : # code : -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/thiopropynal_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_TBE_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/thiopropynal_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/thiopropynal_TBE_aug-cc-pVTZ.dat index d94930de..958e27dc 100644 --- a/static/data/abs/thiopropynal_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Thiopropynal # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/triazine_CC3(FC)_6-31+G(d).dat b/static/data/abs/triazine_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index e57cd952..00000000 --- a/static/data/abs/triazine_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,24 +0,0 @@ -# Molecule : Triazine -# 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^\prime 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.85 _ _ false - 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.84 _ _ false - 1 1 A_1^\prime 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_1^\prime 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.84 _ _ false - 1 1 A_1^\prime 2 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.45 _ _ false - 1 1 A_1^\prime 1 1 E^\prime (n \rightarrow 3s) 7.44 _ _ false - 1 1 A_1^\prime 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.89 _ _ false - 1 1 A_1^\prime 2 1 E^\prime (\pi \rightarrow \pi^\star) 8.12 _ _ false - 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.40 _ _ false - 1 1 A_1^\prime 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.59 _ _ false - 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.87 _ _ false - 1 1 A_1^\prime 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1^\prime 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.70 _ _ false - 1 1 A_1^\prime 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.85 _ _ false diff --git a/static/data/abs/triazine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/triazine_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 49f13d45..00000000 --- a/static/data/abs/triazine_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,24 +0,0 @@ -# Molecule : Triazine -# 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^\prime 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.76 _ _ false - 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1^\prime 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.82 _ _ false - 1 1 A_1^\prime 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.81 _ _ false - 1 1 A_1^\prime 2 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.31 _ _ false - 1 1 A_1^\prime 1 1 E^\prime (n \rightarrow 3s) 7.24 _ _ false - 1 1 A_1^\prime 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.82 _ _ false - 1 1 A_1^\prime 2 1 E^\prime (\pi \rightarrow \pi^\star) 7.97 _ _ false - 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.35 _ _ false - 1 1 A_1^\prime 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1^\prime 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1^\prime 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_1^\prime 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.69 _ _ false diff --git a/static/data/abs/triazine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/triazine_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 02fedb1c..00000000 --- a/static/data/abs/triazine_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,24 +0,0 @@ -# Molecule : Triazine -# 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^\prime 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.73 _ _ false - 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.74 _ _ false - 1 1 A_1^\prime 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1^\prime 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A_1^\prime 2 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.24 _ _ false - 1 1 A_1^\prime 1 1 E^\prime (n \rightarrow 3s) 7.35 _ _ false - 1 1 A_1^\prime 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.79 _ _ false - 1 1 A_1^\prime 2 1 E^\prime (\pi \rightarrow \pi^\star) 7.92 _ _ false - 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.33 _ _ false - 1 1 A_1^\prime 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.51 _ _ false - 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A_1^\prime 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1^\prime 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1^\prime 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.63 _ _ false diff --git a/static/data/abs/triazine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/triazine_CC3_aug-cc-pVQZ.dat similarity index 98% rename from static/data/abs/triazine_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/abs/triazine_CC3_aug-cc-pVQZ.dat index 294ce3f7..ea8505a2 100644 --- a/static/data/abs/triazine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/triazine_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Triazine # 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 diff --git a/static/data/abs/triazine_TBE_CBS.dat b/static/data/abs/triazine_TBE(Full)_CBS.dat similarity index 98% rename from static/data/abs/triazine_TBE_CBS.dat rename to static/data/abs/triazine_TBE(Full)_CBS.dat index 4b87ea4d..a4193091 100644 --- a/static/data/abs/triazine_TBE_CBS.dat +++ b/static/data/abs/triazine_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Triazine # Comment : # code : -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/triazine_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/triazine_TBE_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/triazine_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/triazine_TBE_aug-cc-pVTZ.dat index 1b370961..58f7850c 100644 --- a/static/data/abs/triazine_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Triazine # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/abs/vinyl_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/vinyl_TBE_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/vinyl_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/vinyl_TBE_aug-cc-pVTZ.dat index f600f694..03231b36 100644 --- a/static/data/abs/vinyl_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/vinyl_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Vinyl # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 diff --git a/static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 2d86a630..00000000 --- a/static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Water -# 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 B_1 (n \rightarrow 3s) 7.51 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.29 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.92 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.13 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.12 _ _ false - 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.47 _ _ false diff --git a/static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat deleted file mode 100644 index d395ca9b..00000000 --- a/static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Water -# 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 B_1 (n \rightarrow 3s) 7.65 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.43 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 10.00 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.28 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.26 _ _ false - 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false diff --git a/static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 1eedb770..00000000 --- a/static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Water -# 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 B_1 (n \rightarrow 3s) 7.60 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.38 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.97 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.23 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.22 _ _ false - 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.52 _ _ false diff --git a/static/data/abs/water_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/water_CC3_d-aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/water_CC3(FC)_d-aug-cc-pVQZ.dat rename to static/data/abs/water_CC3_d-aug-cc-pVQZ.dat index c10ffd2f..53934a94 100644 --- a/static/data/abs/water_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/water_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Water # 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 diff --git a/static/data/abs/water_CC3(FC)_d-aug-cc-pVTZ.dat b/static/data/abs/water_CC3_d-aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/water_CC3(FC)_d-aug-cc-pVTZ.dat rename to static/data/abs/water_CC3_d-aug-cc-pVTZ.dat index 49c5655f..85e730b8 100644 --- a/static/data/abs/water_CC3(FC)_d-aug-cc-pVTZ.dat +++ b/static/data/abs/water_CC3_d-aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Water # 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 diff --git a/static/data/abs/water_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/water_CC3_t-aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/water_CC3(FC)_t-aug-cc-pVQZ.dat rename to static/data/abs/water_CC3_t-aug-cc-pVQZ.dat index 4d2a9ef7..d3c5734e 100644 --- a/static/data/abs/water_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/water_CC3_t-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Water # 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 diff --git a/static/data/abs/water_exFCI_aug-cc-pVDZ.dat b/static/data/abs/water_FCI_aug-cc-pVDZ.dat similarity index 97% rename from static/data/abs/water_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/water_FCI_aug-cc-pVDZ.dat index dab79a6d..6967e617 100644 --- a/static/data/abs/water_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/water_FCI_aug-cc-pVDZ.dat @@ -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 diff --git a/static/data/abs/water_exFCI_aug-cc-pVQZ.dat b/static/data/abs/water_FCI_aug-cc-pVQZ.dat similarity index 97% rename from static/data/abs/water_exFCI_aug-cc-pVQZ.dat rename to static/data/abs/water_FCI_aug-cc-pVQZ.dat index 67a66104..057b27ce 100644 --- a/static/data/abs/water_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/water_FCI_aug-cc-pVQZ.dat @@ -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 diff --git a/static/data/abs/water_exFCI_aug-cc-pVTZ.dat b/static/data/abs/water_FCI_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/water_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/water_FCI_aug-cc-pVTZ.dat index 0bdb76da..9cac3b87 100644 --- a/static/data/abs/water_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/water_FCI_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/water_TBE_CBS.dat b/static/data/abs/water_TBE(Full)_CBS.dat similarity index 100% rename from static/data/abs/water_TBE_CBS.dat rename to static/data/abs/water_TBE(Full)_CBS.dat diff --git a/static/data/abs/water_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/water_TBE_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/water_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/water_TBE_aug-cc-pVTZ.dat index 8767fba0..73ce348a 100644 --- a/static/data/abs/water_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/water_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Water # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 43e3a420..00000000 --- a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,12 +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_fluo %T1 f is unsafe - 1 1 A_g 1 1 A_u (\pi \rightarrow \pi^\star) 3.70 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.92 _ _ false diff --git a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 1c0cd163..00000000 --- a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +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_fluo %T1 f is unsafe - 1 1 A_g 1 1 A_u (\pi \rightarrow \pi^\star) 3.64 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.84 _ _ false diff --git a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/acetylene_CC3_aug-cc-pVQZ.dat similarity index 96% rename from static/data/fluo/acetylene_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/fluo/acetylene_CC3_aug-cc-pVQZ.dat index 4ddf2b42..147f31ac 100644 --- a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/acetylene_CC3_aug-cc-pVQZ.dat @@ -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 diff --git a/static/data/fluo/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/fluo/acetylene_CC3_d-aug-cc-pVQZ.dat similarity index 96% rename from static/data/fluo/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat rename to static/data/fluo/acetylene_CC3_d-aug-cc-pVQZ.dat index 549c2d0a..448c84c0 100644 --- a/static/data/fluo/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/acetylene_CC3_d-aug-cc-pVQZ.dat @@ -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 diff --git a/static/data/fluo/acetylene_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/acetylene_FCI_aug-cc-pVDZ.dat similarity index 96% rename from static/data/fluo/acetylene_exFCI_aug-cc-pVDZ.dat rename to static/data/fluo/acetylene_FCI_aug-cc-pVDZ.dat index 6980ab45..b3dc281f 100644 --- a/static/data/fluo/acetylene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/acetylene_FCI_aug-cc-pVDZ.dat @@ -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 diff --git a/static/data/fluo/acetylene_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_FCI_aug-cc-pVTZ.dat similarity index 96% rename from static/data/fluo/acetylene_exFCI_aug-cc-pVTZ.dat rename to static/data/fluo/acetylene_FCI_aug-cc-pVTZ.dat index 7c100143..195a07c7 100644 --- a/static/data/fluo/acetylene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_FCI_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/fluo/acetylene_TBE_CBS.dat b/static/data/fluo/acetylene_TBE(Full)_CBS.dat similarity index 96% rename from static/data/fluo/acetylene_TBE_CBS.dat rename to static/data/fluo/acetylene_TBE(Full)_CBS.dat index b3418646..3d208861 100644 --- a/static/data/fluo/acetylene_TBE_CBS.dat +++ b/static/data/fluo/acetylene_TBE(Full)_CBS.dat @@ -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 diff --git a/static/data/fluo/acetylene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_TBE_aug-cc-pVTZ.dat similarity index 96% rename from static/data/fluo/acetylene_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/fluo/acetylene_TBE_aug-cc-pVTZ.dat index 647fd958..15f762f6 100644 --- a/static/data/fluo/acetylene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_TBE_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/fluo/cyanoacetylene_CC3(FC)_6-31+G(d).dat b/static/data/fluo/cyanoacetylene_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 658a0e1f..00000000 --- a/static/data/fluo/cyanoacetylene_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Cyanoacetylene -# 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_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.70 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 38300dd4..00000000 --- a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Cyanoacetylene -# 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_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.60 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat deleted file mode 100644 index 90d43a30..00000000 --- a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Cyanoacetylene -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pVQZ -# 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_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.54 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 96ca1d34..00000000 --- a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Cyanoacetylene -# 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_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.54 _ _ false diff --git a/static/data/fluo/cyanoacetylene_TBE.dat b/static/data/fluo/cyanoacetylene_TBE(Full)_CBS.dat similarity index 96% rename from static/data/fluo/cyanoacetylene_TBE.dat rename to static/data/fluo/cyanoacetylene_TBE(Full)_CBS.dat index 599b2821..004e1c0c 100644 --- a/static/data/fluo/cyanoacetylene_TBE.dat +++ b/static/data/fluo/cyanoacetylene_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Cyanoacetylene # Comment : # code : -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/fluo/cyanoacetylene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_TBE_aug-cc-pVTZ.dat similarity index 95% rename from static/data/fluo/cyanoacetylene_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/fluo/cyanoacetylene_TBE_aug-cc-pVTZ.dat index cfff5f06..91f80e55 100644 --- a/static/data/fluo/cyanoacetylene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyanoacetylene # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/fluo/cyanogen_CC3(FC)_6-31+G(d).dat b/static/data/fluo/cyanogen_CC3(FC)_6-31+G(d).dat deleted file mode 100644 index 469d89b6..00000000 --- a/static/data/fluo/cyanogen_CC3(FC)_6-31+G(d).dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Cyanogen -# 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_fluo %T1 f is unsafe - 1 1 \Sigma_g^+ 2 1 \Sigma_u^- _ 5.27 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pV5Z.dat b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pV5Z.dat deleted file mode 100644 index 7e2ba28b..00000000 --- a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pV5Z.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : CFOUR -# method : CC3(FC),aug-cc-pV5Z -# 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_fluo %T1 f is unsafe - 1 1 \Sigma_g^+ 2 1 \Sigma_u^- _ 5.04 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index d60e934c..00000000 --- a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Cyanogen -# 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_fluo %T1 f is unsafe - 1 1 \Sigma_g^+ 2 1 \Sigma_u^- _ 5.19 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 6d1d5b6d..00000000 --- a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Cyanogen -# 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_fluo %T1 f is unsafe - 1 1 \Sigma_g^+ 2 1 \Sigma_u^- _ 5.06 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/fluo/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat deleted file mode 100644 index 6c5999bf..00000000 --- a/static/data/fluo/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : CFOUR -# method : CC3(FC),d-aug-cc-pVQZ -# 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_fluo %T1 f is unsafe - 1 1 \Sigma_g^+ 2 1 \Sigma_u^- _ 5.05 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/cyanogen_CC3_d-aug-cc-pVQZ.dat similarity index 95% rename from static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/fluo/cyanogen_CC3_d-aug-cc-pVQZ.dat index 14ce932c..458cc339 100644 --- a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanogen_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyanogen # Comment : # code : CFOUR -# method : CC3(FC),aug-cc-pVQZ +# method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/fluo/cyanogen_TBE.dat b/static/data/fluo/cyanogen_TBE(Full)_CBS.dat similarity index 96% rename from static/data/fluo/cyanogen_TBE.dat rename to static/data/fluo/cyanogen_TBE(Full)_CBS.dat index bf1b9649..8910b567 100644 --- a/static/data/fluo/cyanogen_TBE.dat +++ b/static/data/fluo/cyanogen_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Cyanogen # Comment : # code : -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/fluo/cyanogen_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_TBE_aug-cc-pVTZ.dat similarity index 95% rename from static/data/fluo/cyanogen_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/fluo/cyanogen_TBE_aug-cc-pVTZ.dat index 8539b5d7..006aa887 100644 --- a/static/data/fluo/cyanogen_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyanogen # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.9b01216 diff --git a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat deleted file mode 100644 index 90a61dff..00000000 --- a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Diazomethane -# 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_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false diff --git a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 517eba91..00000000 --- a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Diazomethane -# 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_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false diff --git a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/diazomethane_CC3_aug-cc-pVQZ.dat similarity index 95% rename from static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat rename to static/data/fluo/diazomethane_CC3_aug-cc-pVQZ.dat index ac731648..5f8ced34 100644 --- a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/diazomethane_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Diazomethane # Comment : # code : Dalton -# method : CC3(FC),aug-cc-pVDZ +# method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/fluo/diazomethane_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/diazomethane_FCI_aug-cc-pVDZ.dat similarity index 95% rename from static/data/fluo/diazomethane_exFCI_aug-cc-pVDZ.dat rename to static/data/fluo/diazomethane_FCI_aug-cc-pVDZ.dat index 2eaaaca0..7e626d4d 100644 --- a/static/data/fluo/diazomethane_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/diazomethane_FCI_aug-cc-pVDZ.dat @@ -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 diff --git a/static/data/fluo/diazomethane_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_FCI_aug-cc-pVTZ.dat similarity index 95% rename from static/data/fluo/diazomethane_exFCI_aug-cc-pVTZ.dat rename to static/data/fluo/diazomethane_FCI_aug-cc-pVTZ.dat index 9ac26e5d..29515939 100644 --- a/static/data/fluo/diazomethane_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_FCI_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/fluo/diazomethane_TBE_CBS.dat b/static/data/fluo/diazomethane_TBE(Full)_CBS.dat similarity index 96% rename from static/data/fluo/diazomethane_TBE_CBS.dat rename to static/data/fluo/diazomethane_TBE(Full)_CBS.dat index 375b6bc4..f6186e84 100644 --- a/static/data/fluo/diazomethane_TBE_CBS.dat +++ b/static/data/fluo/diazomethane_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Diazomethane # Comment : # code : MRCC -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/fluo/diazomethane_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_TBE_aug-cc-pVTZ.dat similarity index 95% rename from static/data/fluo/diazomethane_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/fluo/diazomethane_TBE_aug-cc-pVTZ.dat index 3189b1af..6f445f96 100644 --- a/static/data/fluo/diazomethane_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Diazomethane # 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 diff --git a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index ce682d96..00000000 --- a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Formaldehyde -# 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_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.87 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index f601e472..00000000 --- a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Formaldehyde -# 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_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3_aug-cc-pVQZ.dat similarity index 95% rename from static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/fluo/formaldehyde_CC3_aug-cc-pVQZ.dat index 124f3a7a..94cfea2f 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Formaldehyde # 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 diff --git a/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3_d-aug-cc-pVQZ.dat similarity index 95% rename from static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat rename to static/data/fluo/formaldehyde_CC3_d-aug-cc-pVQZ.dat index 44f847d1..1ad37daa 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Formaldehyde # 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 diff --git a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_FCI_aug-cc-pVDZ.dat similarity index 95% rename from static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat rename to static/data/fluo/formaldehyde_FCI_aug-cc-pVDZ.dat index afc8d672..94d7c339 100644 --- a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_FCI_aug-cc-pVDZ.dat @@ -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 diff --git a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_FCI_aug-cc-pVTZ.dat similarity index 95% rename from static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat rename to static/data/fluo/formaldehyde_FCI_aug-cc-pVTZ.dat index d4f1fce8..4077617d 100644 --- a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_FCI_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/fluo/formaldehyde_TBE_CBS.dat b/static/data/fluo/formaldehyde_TBE(Full)_CBS.dat similarity index 96% rename from static/data/fluo/formaldehyde_TBE_CBS.dat rename to static/data/fluo/formaldehyde_TBE(Full)_CBS.dat index bc2bfc6e..f3c1fac3 100644 --- a/static/data/fluo/formaldehyde_TBE_CBS.dat +++ b/static/data/fluo/formaldehyde_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Formaldehyde # Comment : # code : MRCC -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/fluo/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_TBE_aug-cc-pVTZ.dat similarity index 95% rename from static/data/fluo/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/fluo/formaldehyde_TBE_aug-cc-pVTZ.dat index 489d0632..a72265f8 100644 --- a/static/data/fluo/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Formaldehyde # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index c50ea8bb..00000000 --- a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Ketene -# 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_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index c6590a32..00000000 --- a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Ketene -# 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_fluo %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/ketene_CC3_aug-cc-pVQZ.dat similarity index 95% rename from static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/fluo/ketene_CC3_aug-cc-pVQZ.dat index 144df6c5..4f63aafc 100644 --- a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/ketene_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Ketene # 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 diff --git a/static/data/fluo/ketene_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/ketene_FCI_aug-cc-pVDZ.dat similarity index 95% rename from static/data/fluo/ketene_exFCI_aug-cc-pVDZ.dat rename to static/data/fluo/ketene_FCI_aug-cc-pVDZ.dat index aba7b94b..2dbd2f48 100644 --- a/static/data/fluo/ketene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/ketene_FCI_aug-cc-pVDZ.dat @@ -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 diff --git a/static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/ketene_FCI_aug-cc-pVTZ.dat similarity index 95% rename from static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat rename to static/data/fluo/ketene_FCI_aug-cc-pVTZ.dat index 519126f0..d16de9c2 100644 --- a/static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_FCI_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/fluo/ketene_TBE_CBS.dat b/static/data/fluo/ketene_TBE(Full)_CBS.dat similarity index 96% rename from static/data/fluo/ketene_TBE_CBS.dat rename to static/data/fluo/ketene_TBE(Full)_CBS.dat index 3e842eae..b7ca9ca5 100644 --- a/static/data/fluo/ketene_TBE_CBS.dat +++ b/static/data/fluo/ketene_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Ketene # Comment : # code : MRCC -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/fluo/ketene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_TBE_aug-cc-pVTZ.dat similarity index 95% rename from static/data/fluo/ketene_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/fluo/ketene_TBE_aug-cc-pVTZ.dat index e3fa33e0..f1a2a749 100644 --- a/static/data/fluo/ketene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Ketene # 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 diff --git a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 6489a247..00000000 --- a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Nitrosomethane -# 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_fluo %T1 f is unsafe - 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.70 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index cbb50094..00000000 --- a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Nitrosomethane -# 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_fluo %T1 f is unsafe - 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.69 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/nitrosomethane_CC3_aug-cc-pVQZ.dat similarity index 95% rename from static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/fluo/nitrosomethane_CC3_aug-cc-pVQZ.dat index 3a391a32..6c9045be 100644 --- a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/nitrosomethane_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Nitrosomethane # 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 diff --git a/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/nitrosomethane_FCI_aug-cc-pVDZ.dat similarity index 95% rename from static/data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat rename to static/data/fluo/nitrosomethane_FCI_aug-cc-pVDZ.dat index 678e3c5e..6a26ab77 100644 --- a/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/nitrosomethane_FCI_aug-cc-pVDZ.dat @@ -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 diff --git a/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_FCI_aug-cc-pVTZ.dat similarity index 95% rename from static/data/fluo/nitrosomethane_exFCI_aug-cc-pVTZ.dat rename to static/data/fluo/nitrosomethane_FCI_aug-cc-pVTZ.dat index cf686265..7555f5a0 100644 --- a/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_FCI_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/fluo/nitrosomethane_TBE_CBS.dat b/static/data/fluo/nitrosomethane_TBE(Full)_CBS.dat similarity index 96% rename from static/data/fluo/nitrosomethane_TBE_CBS.dat rename to static/data/fluo/nitrosomethane_TBE(Full)_CBS.dat index 1edec74c..f93f8d97 100644 --- a/static/data/fluo/nitrosomethane_TBE_CBS.dat +++ b/static/data/fluo/nitrosomethane_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Nitrosomethane # Comment : # code : MRCC -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/fluo/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_TBE_aug-cc-pVTZ.dat similarity index 95% rename from static/data/fluo/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/fluo/nitrosomethane_TBE_aug-cc-pVTZ.dat index d2e9cd3c..49745813 100644 --- a/static/data/fluo/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Nitrosomethane # 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 diff --git a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat deleted file mode 100644 index 1b99f434..00000000 --- a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Thioformaldehyde -# 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_fluo %T1 f is unsafe - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 2.00 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat deleted file mode 100644 index 38b3bad2..00000000 --- a/static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Thioformaldehyde -# Comment : -# code : Dalton -# method : CC3(FC),d-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_fluo %T1 f is unsafe - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.97 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVQZ.dat similarity index 95% rename from static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat rename to static/data/fluo/thioformaldehyde_CC3_aug-cc-pVQZ.dat index 0addcc9b..a94613f0 100644 --- a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Thioformaldehyde # 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 diff --git a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CC3_d-aug-cc-pVQZ.dat similarity index 95% rename from static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat rename to static/data/fluo/thioformaldehyde_CC3_d-aug-cc-pVQZ.dat index 2a3bf408..ca471a0a 100644 --- a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Thioformaldehyde # Comment : # code : Dalton -# method : CC3(FC),aug-cc-pVTZ +# method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/thioformaldehyde_FCI_aug-cc-pVDZ.dat similarity index 95% rename from static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVDZ.dat rename to static/data/fluo/thioformaldehyde_FCI_aug-cc-pVDZ.dat index 6a1f8782..90a2d6c0 100644 --- a/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/thioformaldehyde_FCI_aug-cc-pVDZ.dat @@ -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 diff --git a/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_FCI_aug-cc-pVTZ.dat similarity index 95% rename from static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVTZ.dat rename to static/data/fluo/thioformaldehyde_FCI_aug-cc-pVTZ.dat index 065755c7..f38e504f 100644 --- a/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_FCI_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/fluo/thioformaldehyde_TBE_CBS.dat b/static/data/fluo/thioformaldehyde_TBE(Full)_CBS.dat similarity index 96% rename from static/data/fluo/thioformaldehyde_TBE_CBS.dat rename to static/data/fluo/thioformaldehyde_TBE(Full)_CBS.dat index b4e5126c..d036bcf8 100644 --- a/static/data/fluo/thioformaldehyde_TBE_CBS.dat +++ b/static/data/fluo/thioformaldehyde_TBE(Full)_CBS.dat @@ -1,7 +1,7 @@ # Molecule : Thioformaldehyde # Comment : # code : MRCC -# method : TBE,CBS +# method : TBE(Full),CBS # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/fluo/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_TBE_aug-cc-pVTZ.dat similarity index 95% rename from static/data/fluo/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/fluo/thioformaldehyde_TBE_aug-cc-pVTZ.dat index 4cc7afb1..ffcc5d17 100644 --- a/static/data/fluo/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Thioformaldehyde # 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