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Some fixes and update on data

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Mickaël Véril 2021-10-27 17:04:56 +02:00 committed by Anthony Scemama
parent 2ae35850e1
commit c726155e81
102 changed files with 161 additions and 161 deletions
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6
docs/examples/fromXLSToLaTeX2.tex
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@ -21,10 +21,10 @@
\initialState[Acrolein]{^1A^\prime} \initialState[Acrolein]{^1A^\prime}
\initialState[Benzene]{^1A_{1g}} \initialState[Benzene]{^1A_{1g}}
\initialState[Butadiene]{^1A_g} \initialState[Butadiene]{^1A_g}
\initialState[Cyanoacetylene]{^1\Sigma^+}} \initialState[Cyanoacetylene]{^1\Sigma^+}
\initialState[Cyanoformaldehyde]{^1A^\prime} \initialState[Cyanoformaldehyde]{^1A^\prime}
\initialState[Cyanogen]{^1\Sigma_g^+} \initialState[Cyanogen]{^1\Sigma_g^+}
\initialState[Diacetylene]{^1A^\prime} \initialState[Diacetylene]{^1\Sigma_g}
\initialState[Glyoxal]{^1A_g} \initialState[Glyoxal]{^1A_g}
\initialState[Imidazole]{^1A^\prime} \initialState[Imidazole]{^1A^\prime}
\initialState[Propynal]{^1A^\prime} \initialState[Propynal]{^1A^\prime}
@ -76,7 +76,7 @@
\end{dfbOptions} \end{dfbOptions}
\begin{tabular} \begin{tabular}
& Molecule & Size & Group & State & S/T & V/R & Type & $\%T_1$ [CC3] & $f$ [CC3] & TBE & Method & Safe ? & & CIS(D) & CC2 & EOM-MP2 & STEOM-CCSD & CCSD & CCSD(T)(a)* & CCSDR(3) & CCSDT-3 & CC3 & CCSDT & SOS-ADC(2) [TM] & SOS-CC2 & SCS-CC2 & SOS-ADC(2) [Q-Chem] & ADC(2) & ADC(3) & ADC(2.5) \\ & Molecule & Size & Group & State & S/T & V/R & Type & $\%T_1$ [TBE] & $f$ [CC3] & TBE & Method & Safe ? & & CIS(D) & CC2 & EOM-MP2 & STEOM-CCSD & CCSD & CCSD(T)(a) & CCSDR(3) & CCSDT-3 & CC3 & CCSDT & SOS-ADC(2) [TM] & SOS-CC2 & SCS-CC2 & SOS-ADC(2) [QC] & ADC(2) & ADC(3) & ADC(2.5) \\
1 & Acetaldehyde & 3 & 13 & $^1A^{\prime\prime}$ & 1 & V & npi & 91.3 & 0.000 & 4.31 & exFCI/AVTZ & Y & & 4.36 & 4.41 & 4.31 & 4.25 & 4.36 & 4.31 & 4.31 & 4.32 & 4.31 & 4.29 & 4.39 & 4.54 & 4.50 & 4.18 & 4.24 & 4.29 & 4.27 \\ 1 & Acetaldehyde & 3 & 13 & $^1A^{\prime\prime}$ & 1 & V & npi & 91.3 & 0.000 & 4.31 & exFCI/AVTZ & Y & & 4.36 & 4.41 & 4.31 & 4.25 & 4.36 & 4.31 & 4.31 & 4.32 & 4.31 & 4.29 & 4.39 & 4.54 & 4.50 & 4.18 & 4.24 & 4.29 & 4.27 \\
2 & & 3 & 13 & $^3A^{\prime\prime}$ & 3 & V & npi & 97.9 & & 3.97 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 3.96 & 3.98 & 3.92 & 3.95 & 3.95 & & & & 3.95 & 3.94 & 4.07 & 4.20 & 4.13 & 3.89 & 3.83 & 3.89 & 3.86 \\ 2 & & 3 & 13 & $^3A^{\prime\prime}$ & 3 & V & npi & 97.9 & & 3.97 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 3.96 & 3.98 & 3.92 & 3.95 & 3.95 & & & & 3.95 & 3.94 & 4.07 & 4.20 & 4.13 & 3.89 & 3.83 & 3.89 & 3.86 \\
3 & Acetone & 4 & 4 & $^1A_2$  & 1 & V & npi & 91.1 & & 4.47 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 4.51 & 4.55 & 4.52 & 4.40 & 4.54 & 4.48 & 4.48 & 4.49 & 4.48 & 4.46 & 4.52 & 4.68 & 4.64 & 4.31 & 4.37 & 4.50 & 4.44 \\ 3 & Acetone & 4 & 4 & $^1A_2$  & 1 & V & npi & 91.1 & & 4.47 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 4.51 & 4.55 & 4.52 & 4.40 & 4.54 & 4.48 & 4.48 & 4.49 & 4.48 & 4.46 & 4.52 & 4.68 & 4.64 & 4.31 & 4.37 & 4.50 & 4.44 \\

2
static/data/abs/acetaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/acetaldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Acetaldehyde # Molecule : Acetaldehyde
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2

2
static/data/abs/acetone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/acetone_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Acetone # Molecule : Acetone
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2

2
static/data/abs/acetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/acetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Acetylene # Molecule : Acetylene
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2

2
static/data/abs/acrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/acrolein_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Acrolein # Molecule : Acrolein
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2

2
static/data/abs/ammonia_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/ammonia_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Ammonia # Molecule : Ammonia
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2

2
static/data/abs/aza-naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/aza-naphthalene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Aza-naphthalene # Molecule : Aza-naphthalene
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3/cc-pVTZ # geom : CC3/cc-pVTZ
# set : QUEST#5,0 # set : QUEST#5,0

2
static/data/abs/benzene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/benzene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Benzene # Molecule : Benzene
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2

2
static/data/abs/benzoquinone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/benzoquinone_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Benzoquinone # Molecule : Benzoquinone
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#5,0 # set : QUEST#5,0

2
static/data/abs/butadiene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/butadiene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Butadiene # Molecule : Butadiene
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2

2
static/data/abs/carbon_monoxide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/carbon_monoxide_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Carbon monoxide # Molecule : Carbon monoxide
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2

2
static/data/abs/carbonylfluoride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/carbonylfluoride_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Carbonylfluoride # Molecule : Carbonylfluoride
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1 # set : QUEST#4,1

2
static/data/abs/ccl2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/ccl2_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : \ce{CCl2} # Molecule : \ce{CCl2}
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1 # set : QUEST#4,1

2
static/data/abs/cclf_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/cclf_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : \ce{CClF} # Molecule : \ce{CClF}
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1 # set : QUEST#4,1

2
static/data/abs/cf2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/cf2_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : \ce{CF2} # Molecule : \ce{CF2}
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1 # set : QUEST#4,1

2
static/data/abs/cyanoacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/cyanoacetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Cyanoacetylene # Molecule : Cyanoacetylene
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2

2
static/data/abs/cyanoformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/cyanoformaldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Cyanoformaldehyde # Molecule : Cyanoformaldehyde
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2

2
static/data/abs/cyanogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/cyanogen_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Cyanogen # Molecule : Cyanogen
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2

2
static/data/abs/cyclopentadiene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/cyclopentadiene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Cyclopentadiene # Molecule : Cyclopentadiene
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2

2
static/data/abs/cyclopentadienethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/cyclopentadienethione_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Cyclopentadienethione # Molecule : Cyclopentadienethione
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#5,0 # set : QUEST#5,0

2
static/data/abs/cyclopentadienone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/cyclopentadienone_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Cyclopentadienone # Molecule : Cyclopentadienone
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#5,0 # set : QUEST#5,0

2
static/data/abs/cyclopropene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/cyclopropene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Cyclopropene # Molecule : Cyclopropene
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2

2
static/data/abs/cyclopropenethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/cyclopropenethione_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Cyclopropenethione # Molecule : Cyclopropenethione
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2

2
static/data/abs/cyclopropenone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/cyclopropenone_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Cyclopropenone # Molecule : Cyclopropenone
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2

8
static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat
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@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 _ _ false
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false
1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.37 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.37 _ _ false
1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.01 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.01 _ _ false

8
static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ_addon.dat
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@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 _ _ false
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false
1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.37 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.37 _ _ false
1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.01 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.01 _ _ false

8
static/data/abs/diacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat
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@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.47 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.47 _ _ false
1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.08 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.08 _ _ false
1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.72 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.72 _ _ false

8
static/data/abs/diacetylene_ADC(3)_aug-cc-pVTZ_addon.dat
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@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 _ _ false
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false
1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.79 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.79 _ _ false
1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.43 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.43 _ _ false

8
static/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat
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@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ false
1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false
1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ false

8
static/data/abs/diacetylene_CC2_aug-cc-pVTZ_addon.dat
View File

@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ false
1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false
1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ false

8
static/data/abs/diacetylene_CC3_aug-cc-pVTZ.dat
View File

@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.34 94.4 _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.34 _ _ false
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 94.1 _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 _ _ false
1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.08 98.5 _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.08 _ _ false
1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 98.2 _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ false

8
static/data/abs/diacetylene_CC3_aug-cc-pVTZ_addon.dat
View File

@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.34 94.4 _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.34 _ _ false
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 94.1 _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 _ _ false
1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.08 98.5 _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.08 _ _ false
1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 98.2 _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ false

4
static/data/abs/diacetylene_CCSD(T)(a)_aug-cc-pVTZ.dat
View File

@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 _ _ false
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false

4
static/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat
View File

@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 _ _ false
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false

4
static/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat
View File

@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.35 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.35 _ _ false
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false

6
static/data/abs/diacetylene_CCSDT_aug-cc-pVTZ.dat
View File

@ -8,6 +8,6 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.35 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.35 _ _ false
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false
1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.79 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.79 _ _ false

8
static/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat
View File

@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.41 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.41 _ _ false
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.67 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.67 _ _ false
1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.01 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.01 _ _ false
1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ false

8
static/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat
View File

@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.86 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.86 _ _ false
1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 _ _ false
1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false

8
static/data/abs/diacetylene_EOM-MP2_aug-cc-pVTZ.dat
View File

@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false
1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false
1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.99 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.99 _ _ false

8
static/data/abs/diacetylene_SCS-CC2_aug-cc-pVTZ.dat
View File

@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false
1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.27 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.27 _ _ false
1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.18 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.18 _ _ false

10
static/data/abs/diacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/diacetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
View File

@ -1,14 +1,14 @@
# Molecule : Diacetylene # Molecule : Diacetylene
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.69 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.69 _ _ false
1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false
1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.10 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.10 _ _ false

8
static/data/abs/diacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
View File

@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.66 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.66 _ _ false
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false
1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 _ _ false
1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false

8
static/data/abs/diacetylene_SOS-CC2_aug-cc-pVTZ.dat
View File

@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.70 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.70 _ _ false
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ false
1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.21 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.21 _ _ false
1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.25 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.25 _ _ false

8
static/data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat
View File

@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 _ _ false
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false
1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 _ _ false
1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ false

8
static/data/abs/diacetylene_TBE_aug-cc-pVTZ.dat
View File

@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 94.4 _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 94.4 _ false
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 94.1 _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 94.1 _ false
1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.10 98.5 _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.10 98.5 _ false
1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 98.2 _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 98.2 _ false

2
static/data/abs/diazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/diazirine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Diazirine # Molecule : Diazirine
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#5,0 # set : QUEST#5,0

2
static/data/abs/diazomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/diazomethane_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Diazomethane # Molecule : Diazomethane
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2

2
static/data/abs/difluorodiazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/difluorodiazirine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Difluorodiazirine # Molecule : Difluorodiazirine
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1 # set : QUEST#4,1

2
static/data/abs/dinitrogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/dinitrogen_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Dinitrogen # Molecule : Dinitrogen
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2

2
static/data/abs/ethylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/ethylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Ethylene # Molecule : Ethylene
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2

2
static/data/abs/formaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/formaldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Formaldehyde # Molecule : Formaldehyde
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2

2
static/data/abs/formamide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/formamide_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Formamide # Molecule : Formamide
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2

2
static/data/abs/formylfluoride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/formylfluoride_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Formylfluoride # Molecule : Formylfluoride
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1 # set : QUEST#4,1

2
static/data/abs/furan_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/furan_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Furan # Molecule : Furan
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2

2
static/data/abs/glyoxal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/glyoxal_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Glyoxal # Molecule : Glyoxal
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2

2
static/data/abs/hccl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/hccl_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : \ce{HCCl} # Molecule : \ce{HCCl}
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1 # set : QUEST#4,1

2
static/data/abs/hcf_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/hcf_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : \ce{HCF} # Molecule : \ce{HCF}
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1 # set : QUEST#4,1

2
static/data/abs/hcp_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/hcp_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : \ce{HCP} # Molecule : \ce{HCP}
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1 # set : QUEST#4,1

2
static/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/hexatriene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Hexatriene # Molecule : Hexatriene
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CCSD(T),aug-cc-pVTZ # geom : CCSD(T),aug-cc-pVTZ
# set : QUEST#5,0 # set : QUEST#5,0

2
static/data/abs/hpo_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/hpo_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : \ce{HPO} # Molecule : \ce{HPO}
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1 # set : QUEST#4,1

2
static/data/abs/hps_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/hps_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : \ce{HPS} # Molecule : \ce{HPS}
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1 # set : QUEST#4,1

2
static/data/abs/hsif_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/hsif_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : \ce{HSiF} # Molecule : \ce{HSiF}
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1 # set : QUEST#4,1

4
static/data/abs/hydrogen_chloride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/hydrogen_chloride_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,11 +1,11 @@
# Molecule : Hydrogen chloride # Molecule : Hydrogen chloride
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### ############# ####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.87 _ _ false 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.87 _ _ false

2
static/data/abs/hydrogen_sulfide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/hydrogen_sulfide_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Hydrogen sulfide # Molecule : Hydrogen sulfide
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2

2
static/data/abs/imidazole_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/imidazole_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Imidazole # Molecule : Imidazole
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2

2
static/data/abs/isobutene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/isobutene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Isobutene # Molecule : Isobutene
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2

2
static/data/abs/ketene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/ketene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Ketene # Molecule : Ketene
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2

2
static/data/abs/maleimide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/maleimide_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Maleimide # Molecule : Maleimide
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#5,0 # set : QUEST#5,0

2
static/data/abs/methanimine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/methanimine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Methanimine # Molecule : Methanimine
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2

2
static/data/abs/methylenecyclopropene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/methylenecyclopropene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Methylenecyclopropene # Molecule : Methylenecyclopropene
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2

2
static/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/naphthalene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Naphthalene # Molecule : Naphthalene
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3/cc-pVTZ # geom : CC3/cc-pVTZ
# set : QUEST#5,0 # set : QUEST#5,0

2
static/data/abs/nitrosomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/nitrosomethane_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Nitrosomethane # Molecule : Nitrosomethane
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2

2
static/data/abs/nitroxyl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/nitroxyl_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Nitroxyl # Molecule : Nitroxyl
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#5,0 # set : QUEST#5,0

2
static/data/abs/octatetraene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/octatetraene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Octatetraene # Molecule : Octatetraene
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,cc-pVTZ # geom : CC3,cc-pVTZ
# set : QUEST#5,0 # set : QUEST#5,0

2
static/data/abs/propynal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/propynal_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Propynal # Molecule : Propynal
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2

2
static/data/abs/pyrazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/pyrazine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Pyrazine # Molecule : Pyrazine
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2

2
static/data/abs/pyridazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/pyridazine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Pyridazine # Molecule : Pyridazine
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2

2
static/data/abs/pyridine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/pyridine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Pyridine # Molecule : Pyridine
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2

2
static/data/abs/pyrimidine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/pyrimidine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Pyrimidine # Molecule : Pyrimidine
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2

2
static/data/abs/pyrrole_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/pyrrole_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Pyrrole # Molecule : Pyrrole
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2

2
static/data/abs/sicl2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/sicl2_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : \ce{SiCl2} # Molecule : \ce{SiCl2}
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1 # set : QUEST#4,1

2
static/data/abs/silylidene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/silylidene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Silylidene # Molecule : Silylidene
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1 # set : QUEST#4,1

0
static/data/abs/silylidene_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat → static/data/abs/silylidene_SOS-ADC(2)_[QM]_aug-cc-pVTZ.dat
View File

2
static/data/abs/streptocyanine-c1_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/streptocyanine-c1_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Streptocyanine-C1 # Molecule : Streptocyanine-C1
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2

2
static/data/abs/streptocyanine-c3_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/streptocyanine-c3_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Streptocyanine-C3 # Molecule : Streptocyanine-C3
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#5,0 # set : QUEST#5,0

2
static/data/abs/streptocyanine-c5_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/streptocyanine-c5_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Streptocyanine-C5 # Molecule : Streptocyanine-C5
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3/cc-pVTZ # geom : CC3/cc-pVTZ
# set : QUEST#5,0 # set : QUEST#5,0

2
static/data/abs/tetrazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/tetrazine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Tetrazine # Molecule : Tetrazine
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2

2
static/data/abs/thioacetone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/thioacetone_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Thioacetone # Molecule : Thioacetone
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2

2
static/data/abs/thioacrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/thioacrolein_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Thioacrolein # Molecule : Thioacrolein
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#5,0 # set : QUEST#5,0

2
static/data/abs/thioformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/thioformaldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Thioformaldehyde # Molecule : Thioformaldehyde
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2

2
static/data/abs/thiophene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/thiophene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Thiophene # Molecule : Thiophene
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2

2
static/data/abs/thiopropynal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/thiopropynal_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Thiopropynal # Molecule : Thiopropynal
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2

2
static/data/abs/triazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/triazine_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Triazine # Molecule : Triazine
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2

2
static/data/abs/water_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/water_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Water # Molecule : Water
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2

2
static/data/fluo/acetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/fluo/acetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Acetylene # Molecule : Acetylene
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2

2
static/data/fluo/cyanoacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/fluo/cyanoacetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Cyanoacetylene # Molecule : Cyanoacetylene
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2

2
static/data/fluo/cyanogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/fluo/cyanogen_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Cyanogen # Molecule : Cyanogen
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2

2
static/data/fluo/diazomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/fluo/diazomethane_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Diazomethane # Molecule : Diazomethane
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2

2
static/data/fluo/formaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/fluo/formaldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Formaldehyde # Molecule : Formaldehyde
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2

2
static/data/fluo/ketene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/fluo/ketene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Ketene # Molecule : Ketene
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2

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