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Some fixes and update on data
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@ -21,10 +21,10 @@
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\initialState[Acrolein]{^1A^\prime}
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\initialState[Benzene]{^1A_{1g}}
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\initialState[Butadiene]{^1A_g}
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\initialState[Cyanoacetylene]{^1\Sigma^+}}
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\initialState[Cyanoacetylene]{^1\Sigma^+}
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\initialState[Cyanoformaldehyde]{^1A^\prime}
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\initialState[Cyanogen]{^1\Sigma_g^+}
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\initialState[Diacetylene]{^1A^\prime}
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\initialState[Diacetylene]{^1\Sigma_g}
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\initialState[Glyoxal]{^1A_g}
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\initialState[Imidazole]{^1A^\prime}
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\initialState[Propynal]{^1A^\prime}
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@ -76,7 +76,7 @@
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\end{dfbOptions}
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\begin{tabular}
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& 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) \\
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& 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) \\
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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 \\
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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 \\
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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 \\
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@ -1,7 +1,7 @@
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# Molecule : Acetaldehyde
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# Comment :
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# code :
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# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
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# method : SOS-ADC(2) [QC],aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#1,2
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@ -1,7 +1,7 @@
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# Molecule : Acetone
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# Comment :
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# code :
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# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
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# method : SOS-ADC(2) [QC],aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#3,2
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@ -1,7 +1,7 @@
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# Molecule : Acetylene
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# Comment :
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# code :
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# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
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# method : SOS-ADC(2) [QC],aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#1,2
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@ -1,7 +1,7 @@
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# Molecule : Acrolein
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# Comment :
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# code :
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# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
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# method : SOS-ADC(2) [QC],aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#3,2
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@ -1,7 +1,7 @@
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# Molecule : Ammonia
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# Comment :
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# code :
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# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
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# method : SOS-ADC(2) [QC],aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#1,2
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@ -1,7 +1,7 @@
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# Molecule : Aza-naphthalene
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# Comment :
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# code :
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# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
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# method : SOS-ADC(2) [QC],aug-cc-pVTZ
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# geom : CC3/cc-pVTZ
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# set : QUEST#5,0
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@ -1,7 +1,7 @@
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# Molecule : Benzene
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# Comment :
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# code :
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# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
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# method : SOS-ADC(2) [QC],aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#3,2
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# Molecule : Benzoquinone
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# Comment :
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# code :
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# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
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# method : SOS-ADC(2) [QC],aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#5,0
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@ -1,7 +1,7 @@
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# Molecule : Butadiene
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# Comment :
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# code :
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# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
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# method : SOS-ADC(2) [QC],aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#3,2
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# Molecule : Carbon monoxide
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# Comment :
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# code :
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# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
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# method : SOS-ADC(2) [QC],aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#1,2
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# Molecule : Carbonylfluoride
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# Comment :
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# code :
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# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
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# method : SOS-ADC(2) [QC],aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#4,1
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@ -1,7 +1,7 @@
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# Molecule : \ce{CCl2}
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# Comment :
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# code :
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# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
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# method : SOS-ADC(2) [QC],aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#4,1
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# Molecule : \ce{CClF}
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# Comment :
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# code :
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# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
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# method : SOS-ADC(2) [QC],aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#4,1
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# Molecule : \ce{CF2}
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# Comment :
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# code :
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# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
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# method : SOS-ADC(2) [QC],aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#4,1
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# Molecule : Cyanoacetylene
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# Comment :
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# code :
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# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
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# method : SOS-ADC(2) [QC],aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#3,2
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# Molecule : Cyanoformaldehyde
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# Comment :
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# code :
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# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
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# method : SOS-ADC(2) [QC],aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#3,2
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# Molecule : Cyanogen
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# Comment :
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# code :
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# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
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# method : SOS-ADC(2) [QC],aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#3,2
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@ -1,7 +1,7 @@
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# Molecule : Cyclopentadiene
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# Comment :
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# code :
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# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
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# method : SOS-ADC(2) [QC],aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#3,2
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# Molecule : Cyclopentadienethione
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# Comment :
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# code :
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# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
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# method : SOS-ADC(2) [QC],aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#5,0
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@ -1,7 +1,7 @@
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# Molecule : Cyclopentadienone
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# Comment :
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# code :
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# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
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# method : SOS-ADC(2) [QC],aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#5,0
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# Molecule : Cyclopropene
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# Comment :
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# code :
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# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
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# method : SOS-ADC(2) [QC],aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#1,2
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# Molecule : Cyclopropenethione
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# Comment :
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# code :
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# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
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# method : SOS-ADC(2) [QC],aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#3,2
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# Molecule : Cyclopropenone
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# Comment :
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# code :
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# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
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# method : SOS-ADC(2) [QC],aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#3,2
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@ -8,7 +8,7 @@
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 _ _ false
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1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false
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1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.37 _ _ false
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1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.01 _ _ false
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1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 _ _ false
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1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false
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1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.37 _ _ false
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1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.01 _ _ false
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@ -8,7 +8,7 @@
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 _ _ false
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1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false
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1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.37 _ _ false
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1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.01 _ _ false
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1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 _ _ false
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1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false
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1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.37 _ _ false
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1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.01 _ _ false
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false
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1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.47 _ _ false
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1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.08 _ _ false
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1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.72 _ _ false
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1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false
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1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.47 _ _ false
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1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.08 _ _ false
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1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.72 _ _ false
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 _ _ false
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1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false
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1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.79 _ _ false
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1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.43 _ _ false
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1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 _ _ false
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1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false
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1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.79 _ _ false
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1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.43 _ _ false
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false
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1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ false
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1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false
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1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ false
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1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false
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1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ false
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1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false
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1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ false
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false
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1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ false
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1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false
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1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ false
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1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false
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1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ false
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1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false
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1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ false
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.34 94.4 _ false
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1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 94.1 _ false
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1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.08 98.5 _ false
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1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 98.2 _ false
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1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.34 _ _ false
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1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 _ _ false
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1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.08 _ _ false
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1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ false
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.34 94.4 _ false
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1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 94.1 _ false
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1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.08 98.5 _ 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 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.34 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.08 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ false
|
||||
|
@ -8,5 +8,5 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false
|
||||
|
@ -8,5 +8,5 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false
|
||||
|
@ -8,5 +8,5 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.35 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false
|
||||
|
@ -8,6 +8,6 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 A^\prime 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 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.35 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.79 _ _ false
|
||||
|
@ -8,7 +8,7 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 A^\prime 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 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.41 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.67 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.01 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ false
|
||||
|
@ -8,7 +8,7 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 A^\prime 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 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.86 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false
|
||||
|
@ -8,7 +8,7 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 A^\prime 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 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.99 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.99 _ _ false
|
||||
|
@ -8,7 +8,7 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 A^\prime 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 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.18 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.27 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.18 _ _ false
|
||||
|
@ -1,14 +1,14 @@
|
||||
# Molecule : Diacetylene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#3,2
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 A^\prime 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 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.10 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.69 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.10 _ _ false
|
@ -8,7 +8,7 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 A^\prime 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 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.66 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false
|
||||
|
@ -8,7 +8,7 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 A^\prime 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 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.25 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.70 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.21 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.25 _ _ false
|
||||
|
@ -8,7 +8,7 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 A^\prime 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 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ false
|
||||
|
@ -8,7 +8,7 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 A^\prime 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 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 98.2 _ false
|
||||
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 94.4 _ false
|
||||
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 94.1 _ false
|
||||
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.10 98.5 _ false
|
||||
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 98.2 _ false
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Diazirine
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#5,0
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Diazomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#1,2
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Difluorodiazirine
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#4,1
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Dinitrogen
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#1,2
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Ethylene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#1,2
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Formaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#1,2
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Formamide
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#1,2
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Formylfluoride
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#4,1
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Furan
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#3,2
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Glyoxal
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#3,2
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : \ce{HCCl}
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#4,1
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : \ce{HCF}
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#4,1
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : \ce{HCP}
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#4,1
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Hexatriene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CCSD(T),aug-cc-pVTZ
|
||||
# set : QUEST#5,0
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : \ce{HPO}
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#4,1
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : \ce{HPS}
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#4,1
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : \ce{HSiF}
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#4,1
|
||||
|
@ -1,11 +1,11 @@
|
||||
# Molecule : Hydrogen chloride
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#1,2
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Hydrogen sulfide
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#1,2
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Imidazole
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#3,2
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Isobutene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#3,2
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Ketene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#1,2
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Maleimide
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#5,0
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Methanimine
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#1,2
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Methylenecyclopropene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#3,2
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Naphthalene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3/cc-pVTZ
|
||||
# set : QUEST#5,0
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Nitrosomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#1,2
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Nitroxyl
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#5,0
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Octatetraene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#5,0
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Propynal
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#3,2
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Pyrazine
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#3,2
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Pyridazine
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#3,2
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Pyridine
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#3,2
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Pyrimidine
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#3,2
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Pyrrole
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#3,2
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : \ce{SiCl2}
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#4,1
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Silylidene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#4,1
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Streptocyanine-C1
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#1,2
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Streptocyanine-C3
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#5,0
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Streptocyanine-C5
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3/cc-pVTZ
|
||||
# set : QUEST#5,0
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Tetrazine
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#3,2
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Thioacetone
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#3,2
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Thioacrolein
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#5,0
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Thioformaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#1,2
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Thiophene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#3,2
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Thiopropynal
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#3,2
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Triazine
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#3,2
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Water
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#1,2
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Acetylene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#1,2
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Cyanoacetylene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#3,2
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Cyanogen
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#3,2
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Diazomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#1,2
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Formaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#1,2
|
||||
|
@ -1,7 +1,7 @@
|
||||
# Molecule : Ketene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#1,2
|
||||
|
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue
Block a user